Molecule card · MolClass #4311
170660-63-6
170660-63-6: 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
- 4311
- InChIKey
- GUWJHDWPNSUUCW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)C(C1=C(Cl)Cl)Cl
- Standard InChI
- InChI=1S/C5H2Cl3NO2/c6-2-1(3(7)8)4(10)9-5(2)11/h2H,(H,9,10,11)
- Stored Murcko scaffold
- [CH]1[CH]C[CH]N1
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.
- 165606-93-9#2521
- 170660-62-5#5581
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.625
- 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.
Toxicity Benchmark
Dataset #5 · 170660-63-6