Molecule card · MolClass #34958
17515293
17515293: 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
- 17515293Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34958
- InChIKey
- GRAHFHBDNQKUIY-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(NC(=O)Cn2cc(c1ccccc12)S(=O)(=O)Cc3ccccc3)c(c4)OC
- Standard InChI
- InChI=1S/C25H24N2O5S/c1-31-19-12-13-21(23(14-19)32-2)26-25(28)16-27-15-24(20-10-6-7-11-22(20)27)33(29,30)17-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,26,28)
- Stored Murcko scaffold
- S(c1cn(c2ccccc12)C[CH]Nc3ccccc3)Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.968
- 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 · 17515293