Molecule card · MolClass #24760
8003-3961
8003-3961: 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
- 8003-3961Compound aggregation · compound_name
- MolClass ID
- 24760
- InChIKey
- WPQMTCKAKSEDGF-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc(c1)Oc3ccc4C(=O)N(c2ccccc2)C(=O)c4(c3)
- Standard InChI
- InChI=1S/C20H14N2O3/c21-13-5-4-8-15(11-13)25-16-9-10-17-18(12-16)20(24)22(19(17)23)14-6-2-1-3-7-14/h1-12H,21H2
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc3cn(cc3c2)-c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.364
- 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 · 8003-3961