Molecule card · MolClass #31324
4243493
4243493: 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
- 4243493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31324
- InChIKey
- LOSUXKDBEKGFNK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c2cccnc12)S(=O)(=O)n3ccnc3
- Standard InChI
- InChI=1S/C13H11N3O3S/c1-19-11-4-5-12(10-3-2-6-15-13(10)11)20(17,18)16-8-7-14-9-16/h2-9H,1H3
- Stored Murcko scaffold
- n1ccn(Sc2cccc3ncccc32)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.331
- 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 · 4243493