Molecule card · MolClass #25344
103589231
103589231: 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
- 103589231Liver Toxcicity · compound_name
- MolClass ID
- 25344
- InChIKey
- WZWYJBNHTWCXIM-RAXLEYEMSA-N
- Canonical SMILES
- CN3C(=C(O)Nc1ccccn1)C(=O)c2c(ccs2)S3(=O)(=O)
- Standard InChI
- InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,18H,1H3,(H,14,15)/b13-10-
- Stored Murcko scaffold
- n1ccccc1NC=C2[CH]c3sccc3SN2
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.
- 103749993#25287
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.315
- 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 · 103589231