Molecule card · MolClass #25423
103178666
103178666: 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
- 103178666Liver Toxcicity · compound_name
- MolClass ID
- 25423
- InChIKey
- JZCPYUJPEARBJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(nn(c1ccc(cc1Cl)Cl)c2c3ccc(cc3)Cl)C(=O)NN4CCCCC4
- Standard InChI
- InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
- Stored Murcko scaffold
- n1c([CH]NN2CCCCC2)cc(-c3ccccc3)n1-c4ccccc4
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.
- 116#11817
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.788 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.131
- 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.
Liver Toxcicity
Dataset #17 · 103178666