Molecule card · MolClass #11351
1913338
1913338: 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
- 11351
- InChIKey
- ASHIAZHAFARVET-DHZHZOJOSA-N
- Canonical SMILES
- O=Cc1ccc(cc1)OC(=O)C=Cc2ccccc2
- Standard InChI
- InChI=1S/C16H12O3/c17-12-14-6-9-15(10-7-14)19-16(18)11-8-13-4-2-1-3-5-13/h1-12H/b11-8+
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.22
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913338