Molecule card · MolClass #24393
3794-0023
3794-0023: 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
- 3794-0023Compound aggregation · compound_name
- MolClass ID
- 24393
- InChIKey
- LFDCTFOZNHPJED-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)C(=Cc1ccc(cc1)OCc2ccc(cc2)Cl)C(=O)N3
- Standard InChI
- InChI=1S/C18H13ClN2O4/c19-13-5-1-12(2-6-13)10-25-14-7-3-11(4-8-14)9-15-16(22)20-18(24)21-17(15)23/h1-9H,10H2,(H2,20,21,22,23,24)
- Stored Murcko scaffold
- O(c1ccc(cc1)C=C2[CH]N[CH]N[CH]2)Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.939
- 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 · 3794-0023