Molecule card · MolClass #34575
24833756
24833756: 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
- 24833756Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34575
- InChIKey
- UJBXCLPXVBYQIB-BQYQJAHWSA-N
- Canonical SMILES
- COc3cc(C=Cc2nc1ccccc1s2)cc(OC)c3(O)
- Standard InChI
- InChI=1S/C17H15NO3S/c1-20-13-9-11(10-14(21-2)17(13)19)7-8-16-18-12-5-3-4-6-15(12)22-16/h3-10,19H,1-2H3/b8-7+
- Stored Murcko scaffold
- n1c(sc2ccccc12)C=Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.932
- 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 · 24833756