Molecule card · MolClass #32130
4258595
4258595: 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
- 4258595Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32130
- InChIKey
- LIQGGVMYIIAYCA-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(C)c(cc1S(=O)(=O)n2ccc(C)n2)C(C)C
- Standard InChI
- InChI=1S/C16H22N2O3S/c1-6-21-15-9-12(4)14(11(2)3)10-16(15)22(19,20)18-8-7-13(5)17-18/h7-11H,6H2,1-5H3
- Stored Murcko scaffold
- n1cccn1Sc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.005
- 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 · 4258595