Molecule card · MolClass #35388
4263655
4263655: 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
- 4263655Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35388
- InChIKey
- JATHLQCUGBVCLG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CCCO1)N2CCN(CC2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C15H20N2O4S/c18-15(14-7-4-12-21-14)16-8-10-17(11-9-16)22(19,20)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2
- Stored Murcko scaffold
- O1CCCC1[CH]N2CCN(Sc3ccccc3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.633
- 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 · 4263655