Molecule card · MolClass #35522
57263413
57263413: 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
- 57263413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35522
- InChIKey
- NGEZYRZJRSKEMK-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(NC(=O)c1ccc(cc1)CS(C)(=O)=O))S(=O)(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C21H26N2O6S2/c1-29-20-11-10-18(31(27,28)23-12-4-3-5-13-23)14-19(20)22-21(24)17-8-6-16(7-9-17)15-30(2,25)26/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)
- Stored Murcko scaffold
- S(c1cccc(c1)N[CH]c2ccccc2)N3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.373
- 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 · 57263413