Molecule card · MolClass #34420
49645387
49645387: 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
- 49645387Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34420
- InChIKey
- LWURWVOYSYFJSO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23
- Standard InChI
- InChI=1S/C13H10N2O5S/c16-11(17)6-14-21(19,20)10-5-4-9-12-7(10)2-1-3-8(12)13(18)15-9/h1-5,14H,6H2,(H,15,18)(H,16,17)
- Stored Murcko scaffold
- c1cc2cccc3[nH]cc(c1)c23
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.698
- 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 · 49645387