Molecule card · MolClass #25937
49674767
49674767: 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
- 49674767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25937
- InChIKey
- JZTUDYFBDNSEDQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)OC1NS(=O)(=O)OCC1(NCOC(Cl)(Cl)Cl)
- Standard InChI
- InChI=1S/C9H17Cl3N2O5S/c1-8(2,3)19-7-6(4-18-20(15,16)14-7)13-5-17-9(10,11)12/h6-7,13-14H,4-5H2,1-3H3
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.667 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.223
- 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 · 49674767