Molecule card · MolClass #34750
26662539
26662539: 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
- 26662539Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34750
- InChIKey
- XAYQUBJWNNEKCO-UHFFFAOYSA-O
- Canonical SMILES
- NC(=[N+])SCC1=CCS(=O)(=O)C1
- Standard InChI
- InChI=1S/C6H10N2O2S2/c7-6(8)11-3-5-1-2-12(9,10)4-5/h1H,2-4H2,(H3,7,8)/p+1
- Stored Murcko scaffold
- S1CC=CC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.112
- 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 · 26662539