Molecule card · MolClass #24403
4449-1405
4449-1405: 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
- 4449-1405Compound aggregation · compound_name
- MolClass ID
- 24403
- InChIKey
- PIAXNVBUZPYAGZ-CXUHLZMHSA-N
- Canonical SMILES
- O=C4NC(=O)C(=Cc2cn(Cc1ccc(cc1)Cl)c3ccccc23)N4
- Standard InChI
- InChI=1S/C19H14ClN3O2/c20-14-7-5-12(6-8-14)10-23-11-13(15-3-1-2-4-17(15)23)9-16-18(24)22-19(25)21-16/h1-9,11H,10H2,(H2,21,22,24,25)/b16-9+
- Stored Murcko scaffold
- c1ccc(cc1)Cn2cc(C=C3[CH]N[CH]N3)c4ccccc42
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.214
- 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 · 4449-1405