Molecule card · MolClass #25256
103485087
103485087: 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
- 103485087Liver Toxcicity · compound_name
- MolClass ID
- 25256
- InChIKey
- MVGSNCBCUWPVDA-RQZCQDPDSA-N
- Canonical SMILES
- CC2=C(CC(=O)O)c3cc(F)ccc3(C2(=Cc1ccc(cc1)S(C)(=O)=O))
- Standard InChI
- InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2C=Cc3ccccc32
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.
- LOPAC 00072#991
- LOPAC 01203#1034
- SULINDAC#2237
- CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc1ccc(cc1)S(C)(=O)=O#154065
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.431
- 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 · 103485087