⚠ 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 | |
|---|---|---|---|---|
| Vinyl Chloride SCHEMBL8198759 | 0.95 | — | — | |
| Vinyl Chloride SCHEMBL11235124 | 0.89 | — | — | |
| Vinyl Chloride SCHEMBL27285187 | 0.84 | — | — | |
| Vinyl Chloride SCHEMBL11090485 | 0.78 | — | — | |
| Vinyl Chloride SCHEMBL27579191 | 0.78 | ALDH1A1 (0.38) | — | |
| Vinyl Chloride SCHEMBL1695300 | 0.78 | — | — | |
| Vinyl Chloride SCHEMBL2463034 | 0.78 | — | — | |
| Vinyl Chloride SCHEMBL15057 | 0.78 | — | — | |
| Vinyl Chloride SCHEMBL28501540 | 0.74 | — | — | |
| Vinyl Chloride SCHEMBL11648718 | 0.74 | — | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6165251-A | On-line gas chromatograph with sample preparation, concentration, and calibration apparatus for measuring trace organic species from combustor flue gas | THE UNITED STATES OF AMERICA AS REPRESENTED BY THE ADMINISTRATOR OF THE U.S. ENVIRONMENTAL PROTECTION AGENCY (US) | 2000-12-26 | — | — | US | disclosed |