Molecule card · MolClass #28068
49674589
49674589: 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
- 49674589Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28068
- InChIKey
- RAAVKKWKIAYGRU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC1NS(=O)(=O)OCC1(NC(=O)OCC(Cl)(Cl)Cl)
- Standard InChI
- InChI=1S/C9H13Cl3N2O5S/c1-2-3-6-7(4-19-20(16,17)14-6)13-8(15)18-5-9(10,11)12/h2,6-7,14H,1,3-5H2,(H,13,15)
- 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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.635 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.243
- 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 · 49674589