Molecule card · MolClass #35400
4259818
4259818: 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
- 4259818Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35400
- InChIKey
- GUCJAGSQRMKOLK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)NCc1ccc(cc1)S(=O)(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C13H18N2O5S/c1-19-13(16)14-10-11-2-4-12(5-3-11)21(17,18)15-6-8-20-9-7-15/h2-5H,6-10H2,1H3,(H,14,16)
- Stored Murcko scaffold
- O1CCN(Sc2ccccc2)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.279
- 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 · 4259818