Molecule card · MolClass #26776
24780593
24780593: 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
- 24780593Antifungal Pump Inhibitors · compound_name24780593Mitochondrial Fusion · compound_name
- MolClass ID
- 26776
- InChIKey
- LEKLHVOLHIRKQE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCNC1C=CS(=O)(=O)C1
- Standard InChI
- InChI=1S/C7H11NO4S/c9-7(10)1-3-8-6-2-4-13(11,12)5-6/h2,4,6,8H,1,3,5H2,(H,9,10)
- 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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 205.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.156
- 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 · 24780593
Mitochondrial Fusion
Dataset #19 · 24780593