Molecule card · MolClass #3936
155164-67-3
155164-67-3: 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
- 3936
- InChIKey
- PWUITIUCEORSLA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)N2N=CC(=C(C2(=O))Cl)Cl
- Standard InChI
- InChI=1S/C12H8Cl2N2O2/c1-7-2-4-8(5-3-7)11(17)16-12(18)10(14)9(13)6-15-16/h2-6H,1H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1[CH]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.
- 155164-66-2#5954
- 155164-68-4#7358
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 49.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.11 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.376
- 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 · 155164-67-3