Molecule card · MolClass #32698
7971974
7971974: 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
- 7971974Antifungal Pump Inhibitors · compound_name7971974Mitochondrial Fusion · compound_name
- MolClass ID
- 32698
- InChIKey
- PPKQIZNQFPCWJI-UHFFFAOYSA-N
- Canonical SMILES
- C=CC2C(N1CCOCC1)C(C)(C)S2(=O)(=O)
- Standard InChI
- InChI=1S/C11H19NO3S/c1-4-9-10(11(2,3)16(9,13)14)12-5-7-15-8-6-12/h4,9-10H,1,5-8H2,2-3H3
- Stored Murcko scaffold
- O1CCN(CC1)C2CSC2
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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.217
- 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 · 7971974
Mitochondrial Fusion
Dataset #19 · 7971974