Molecule card · MolClass #32077
50085584
50085584: 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
- 50085584Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32077
- InChIKey
- BXEVWYKZHJVMCX-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc1ccc(cc1)OS(=O)(=O)c3ccc(c2ccon2)s3
- Standard InChI
- InChI=1S/C14H8N2O4S2/c15-9-10-1-3-11(4-2-10)20-22(17,18)14-6-5-13(21-14)12-7-8-19-16-12/h1-8H
- Stored Murcko scaffold
- n1occc1-c2sc(SOc3ccccc3)cc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.14
- 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 · 50085584