Molecule card · MolClass #8945
616-91-1
616-91-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 12035P.falciparum Sensitivity · compound_name103182957Liver Toxcicity · compound_name
- MolClass ID
- 8945
- InChIKey
- PWKSKIMOESPYIA-BYPYZUCNSA-N
- Canonical SMILES
- CC(=O)NC(CS)C(O)=O
- Standard InChI
- InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
- Stored Murcko scaffold
- Not recorded
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 163.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.299
- 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.
Ames Categorization
Dataset #6 · 616-91-1
P.falciparum Sensitivity
Dataset #8 · 12035
Liver Toxcicity
Dataset #17 · 103182957