Molecule card · MolClass #25379
103207035
103207035: 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
- 103207035Liver Toxcicity · compound_name
- MolClass ID
- 25379
- InChIKey
- UMSGKTJDUHERQW-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Br)sc2n34
- Standard InChI
- InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
- Stored Murcko scaffold
- n1nc2n(c1)-c3sccc3C(=NC2)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.69 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.432
- 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 · 103207035