Molecule card · MolClass #11542
1952276
1952276: 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
- 11542
- InChIKey
- BLSQURSACYSZJH-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(ccc2(OCc1ccccc1))c3cc4ccccc4(o3)
- Standard InChI
- InChI=1S/C22H18O3/c1-23-22-14-18(21-13-17-9-5-6-10-19(17)25-21)11-12-20(22)24-15-16-7-3-2-4-8-16/h2-14H,15H2,1H3
- Stored Murcko scaffold
- o1c2ccccc2cc1-c3ccc(OCc4ccccc4)cc3
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.
- 1952258#11538
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 31.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.91
- 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 · 1952276