Under the visionary leadership of Bharat Ratna Prof. C. N. R. Rao, FRS, as the founding president and with Indian nuclear physicist Dr. Raja Ramanna as its first Chairman, JNCASR was initially registered as a society.

[5] Originally spread over 15.55 acres, the Jakkur campus now spans 27.35 acres and houses comprehensive infrastructure, including specialized laboratories for Surface Science and Solid State Chemistry, advanced instruments like the Transmission Electron Microscope, and facilities such as an administration block, academic and outreach buildings, a dining hall, a health centre, a daycare, and residential quarters for students and staff.

The JNCASR campus and its iconic Buckyball structure were designed by the famous Indian architect Charles Correa.

[8] There are two off-campus units: Chemical Biology and Condensed Matter Theory in JVH, Indian Institute of Science (IISc).

Apart from training its own students through a wide spectrum of courses, the centre's Summer Research Fellowship programme (SRFP) hosts some of the brightest undergraduates in the country; the Educational Technology Unit produces teaching aids and educational material, the centre organises and teaches short-term courses at universities across India, and trains promising young chemists and biologists as part of the programmes of Project-Oriented-Chemical-Education (POCE) and Project-Oriented-Biological-Education (POBE).