Molecule card · MolClass #25129
124968543
124968543: 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
- 124968543Liver Toxcicity · compound_name
- MolClass ID
- 25129
- InChIKey
- YPIQVCUJEKAZCP-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
- Standard InChI
- InChI=1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
- Stored Murcko scaffold
- S1[CH]SC=C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.805
- 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 · 124968543