Molecule card · MolClass #35094
26724311
26724311: 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
- 26724311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35094
- InChIKey
- WUDIJYNDIQUQAP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NS(=O)(=O)c2cc(ccc2N3CCCC3)NC(=O)c4cccnc4Cl
- Standard InChI
- InChI=1S/C23H23ClN4O4S/c1-32-18-9-6-16(7-10-18)27-33(30,31)21-15-17(8-11-20(21)28-13-2-3-14-28)26-23(29)19-5-4-12-25-22(19)24/h4-12,15,27H,2-3,13-14H2,1H3,(H,26,29)
- Stored Murcko scaffold
- n1cccc(c1)[CH]Nc2ccc(c(SNc3ccccc3)c2)N4CCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.973 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.895
- 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 · 26724311