Molecule card · MolClass #8715
959-33-1
959-33-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 8715
- InChIKey
- XUFXKBJMCRJATM-FMIVXFBMSA-N
- Canonical SMILES
- COc2ccc(C=CC(=O)c1ccccc1)cc2
- Standard InChI
- InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00434#618
- 2',beta-DIHYDROXYCHALCONE#2065
- FLAVOKAWAIN B#2078
- 4'-METHOXYCHALCONE#2082
- 4'-HYDROXYCHALCONE#2102
- ISOLIQUIRITIGENIN#2206
- 19337-19-0#2833
- 2403-27-2#3418
- 399-10-0#3447
- 102059-18-7#7592
- 20426-12-4#7665
- 1608-51-1#7748
- 399-10-0#7767
- 2403-27-2#7787
- 1774-66-9#7870
- 2657-25-2#7875
- 1030-27-9#8056
- 614-47-1#8144
- 959-23-9#8280
- 1152-48-3#8359
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Ames Categorization
Dataset #6 · 959-33-1