Molecule card · MolClass #24699
4130-3365
4130-3365: 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
- 4130-3365Compound aggregation · compound_name
- MolClass ID
- 24699
- InChIKey
- NYFSGSRPGQUVTH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1onc(c1C(=O)N(C)c2ccccc2)c3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C18H14Cl2N2O2/c1-11-15(18(23)22(2)12-7-4-3-5-8-12)17(21-24-11)16-13(19)9-6-10-14(16)20/h3-10H,1-2H3
- Stored Murcko scaffold
- n1occ([CH][N]c2ccccc2)c1-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.113
- 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 · 4130-3365