Molecule card · MolClass #11331
1315243
1315243: 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
- 11331
- InChIKey
- WCKSMLZHIXRFSG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1ccc(cc1)C2CCCCC2)c3ccco3
- Standard InChI
- InChI=1S/C17H18O3/c18-17(16-7-4-12-19-16)20-15-10-8-14(9-11-15)13-5-2-1-3-6-13/h4,7-13H,1-3,5-6H2
- Stored Murcko scaffold
- o1cccc1[CH]Oc2ccc(cc2)C3CCCCC3
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.
No other molecules currently have this stored scaffold.
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
- 39.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.467
- 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 · 1315243