⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Butanone SCHEMBL9717565 | 1.00 | — | — | |
| Butanone SCHEMBL1129513 | 0.86 | — | — | |
| Butanone SCHEMBL1310 | 0.84 | — | — | |
| Butanone SCHEMBL8379087 | 0.84 | ALDH1A1 (1.00) | — | |
| Butanone SCHEMBL1039820 | 0.84 | ALDH1A1 (1.00) | — | |
| Butanone SCHEMBL1510153 | 0.84 | — | — | |
| Butanone SCHEMBL27495689 | 0.84 | ALDH1A1 (1.00) | — | |
| Butanone SCHEMBL8207534 | 0.83 | — | — | |
| Butanone SCHEMBL20558041 | 0.81 | — | — | |
| Butanone SCHEMBL22405658 | 0.81 | — | — |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5162285-A | Carbonylation of Rhodium Salts, Reaction with Ozone or Oxygen | PRINCETON UNIVERSITY (US) | 1992-11-10 | — | — | US | disclosed |
| US-5126490-A | Rhodium carbonyl catalyst | PRINCETON UNIVERSITY (US) | 1992-06-30 | — | — | US | disclosed |