Molecule card · MolClass #8759
21232-47-3
21232-47-3: 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
- MolClass ID
- 8759
- InChIKey
- BCOVXBPXQLIGEV-ZCXUNETKSA-N
- Canonical SMILES
- [O-][N+](=Nc1ccc(c(c1)Cl)Cl)c2ccc(c(c2)Cl)Cl
- Standard InChI
- InChI=1S/C12H6Cl4N2O/c13-9-3-1-7(5-11(9)15)17-18(19)8-2-4-10(14)12(16)6-8/h1-6H/b18-17-
- Stored Murcko scaffold
- N(=[NH+]c1ccccc1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.001 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.331
- 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.
Ames Categorization
Dataset #6 · 21232-47-3