Molecule card · MolClass #35038
17508462
17508462: 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
- 17508462Antifungal Pump Inhibitors · compound_name17508462Mitochondrial Fusion · compound_name
- MolClass ID
- 35038
- InChIKey
- NCTHNAUFIOOQAK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)S(=O)(=O)c1ccsc1(C(=O)O)
- Standard InChI
- InChI=1S/C9H12O4S2/c1-9(2,3)15(12,13)6-4-5-14-7(6)8(10)11/h4-5H,1-3H3,(H,10,11)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.225
- 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 · 17508462
Mitochondrial Fusion
Dataset #19 · 17508462