Molecule card · MolClass #24366
1814-1809
1814-1809: 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
- Imported compound names
- 1814-1809Compound aggregation · compound_name
- MolClass ID
- 24366
- InChIKey
- ODOZKULKBOZNSX-WJDWOHSUSA-N
- Canonical SMILES
- Oc4ccc1ccccc1c4(C=C3C(=O)Nc2ccccc23)
- Standard InChI
- InChI=1S/C19H13NO2/c21-18-10-9-12-5-1-2-6-13(12)15(18)11-16-14-7-3-4-8-17(14)20-19(16)22/h1-11,21H,(H,20,22)/b16-11-
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2C=C3[CH]Nc4ccccc34
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.
- CD 00758#55364
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.961
- 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.
Compound aggregation
Dataset #16 · 1814-1809