Molecule card · MolClass #32764
4260939
4260939: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4260939Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32764
- InChIKey
- KBMSKQFIAMIMHL-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)C(=C1NCCO1)S(=O)(=O)CC
- Standard InChI
- InChI=1S/C8H15NO5S2/c1-3-15(10,11)8(16(12,13)4-2)7-9-5-6-14-7/h9H,3-6H2,1-2H3
- Stored Murcko scaffold
- O1[CH]NCC1
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.
- 24822760#28553
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.938
- 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 · 4260939