Molecule card · MolClass #25391
103195019
103195019: 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
- 103195019Liver Toxcicity · compound_name
- MolClass ID
- 25391
- InChIKey
- JTEGQNOMFQHVDC-NKWVEPMBSA-N
- Canonical SMILES
- NC=1C=CN(C(=O)N=1)C2CSC(CO)O2
- Standard InChI
- InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C2OCSC2
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.
- 49718185#27318
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 113.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.094
- 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 · 103195019