Molecule card · MolClass #34945
22400895
22400895: 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
- 22400895Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34945
- InChIKey
- QXGFDTNXNJJRGF-JXKYSLRESA-N
- Canonical SMILES
- CCOc1cc(ccc1(OCC(=O)O))C=C4C(=O)N(c2ccccc2)C(=Nc3ccccc3)S4
- Standard InChI
- InChI=1S/C26H22N2O5S/c1-2-32-22-15-18(13-14-21(22)33-17-24(29)30)16-23-25(31)28(20-11-7-4-8-12-20)26(34-23)27-19-9-5-3-6-10-19/h3-16H,2,17H2,1H3,(H,29,30)/b23-16-,27-26-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC(=Cc3ccccc3)[CH]N2c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.204
- 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 · 22400895