Molecule card · MolClass #28579
49674556
49674556: 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
- 49674556Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28579
- InChIKey
- UHTXSYHZADWDMF-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC1NS(=O)(=O)OC(COC)C1(C)
- Standard InChI
- InChI=1S/C9H17NO4S/c1-4-5-8-7(2)9(6-13-3)14-15(11,12)10-8/h4,7-10H,1,5-6H2,2-3H3
- Stored Murcko scaffold
- O1SNCCC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.228
- 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 · 49674556