Molecule card · MolClass #11379
1529101
1529101: 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
- 11379
- InChIKey
- FVWAXDMAIQDAPA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(Nc1ccc(cc1)Cl)C(=O)c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H17ClN2O2/c22-17-11-13-18(14-12-17)23-20(19(25)15-7-3-1-4-8-15)24-21(26)16-9-5-2-6-10-16/h1-14,20,23H,(H,24,26)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NC([CH]c2ccccc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.5
- 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 · 1529101