Molecule card · MolClass #11380
1913395
1913395: 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
- 11380
- InChIKey
- LQISSEJKRUBISO-JLHYYAGUSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1)Nc2ccc3ccccc3(c2)
- Standard InChI
- InChI=1S/C19H15NO/c21-19(13-10-15-6-2-1-3-7-15)20-18-12-11-16-8-4-5-9-17(16)14-18/h1-14H,(H,20,21)/b13-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]Nc2ccc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.395
- 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 · 1913395