Molecule card · MolClass #29734
851107
851107: 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
- 851107Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29734
- InChIKey
- UVQDNFWQAJOWAG-UHFFFAOYSA-N
- Canonical SMILES
- OCCCNC1CS(=O)(=O)CC1(O)
- Standard InChI
- InChI=1S/C7H15NO4S/c9-3-1-2-8-6-4-13(11,12)5-7(6)10/h6-10H,1-5H2
- 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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.764
- 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 · 851107