Molecule card · MolClass #27812
17507013
17507013: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17507013Antifungal Pump Inhibitors · compound_name17507013Mitochondrial Fusion · compound_name
- MolClass ID
- 27812
- InChIKey
- UHOQIDMEZMQGLE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C(=O)NC1C=CS(=O)(=O)C1
- Standard InChI
- InChI=1S/C7H12N2O3S/c1-9(2)7(10)8-6-3-4-13(11,12)5-6/h3-4,6H,5H2,1-2H3,(H,8,10)
- Stored Murcko scaffold
- S1C=CCC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.457
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 17507013
Mitochondrial Fusion
Dataset #19 · 17507013