⚠ 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 | |
|---|---|---|---|---|
| Toluene SCHEMBL9481660 | 1.00 | ACHE (0.92) | — | |
| Toluene SCHEMBL27560486 | 0.96 | — | — | |
| Toluene SCHEMBL175861 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL4429042 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL8938900 | 0.96 | ACHE (1.00) | — | |
| SCHEMBL12344943 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL8433895 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL1 | 0.96 | — | — | |
| SCHEMBL12344964 | 0.96 | ACHE (1.00) | — | |
| Toluene SCHEMBL11213676 | 0.96 | ACHE (1.00) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-1088694-C | Selective production of para-xylene by toluene methylation | MOBIL OIL (US) | 2002-08-07 | — | — | CN | disclosed |
| CN-1231653-A | Selective para-xylene production by toluene methylation | MOBIL OIL CORP (US) | 1999-10-13 | — | — | CN | disclosed |
| US-5331025-A | High speed drying | ROHM AND HAAS COMPANY (US) | 1994-07-19 | — | — | US | disclosed |