Molecule card · MolClass #23715
ZINC00896307
ZINC00896307: 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
- ZINC00896307Metabolite Likeness · compound_name
- MolClass ID
- 23715
- InChIKey
- KRQUJBMPSDPYMT-BBIVZNJYSA-N
- Canonical SMILES
- OC1C=C(C(C=C1Cl)Cl)Cl
- Standard InChI
- InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H/t3-,6+/m0/s1
- Stored Murcko scaffold
- C1=CCC=CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.195
- 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.
Metabolite Likeness
Dataset #15 · ZINC00896307