Molecule card · MolClass #35526
24836424
24836424: 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
- 24836424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35526
- InChIKey
- CZXDUXZUBPBNRL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc(cc1)S(=O)(=O)N2CCCCC2)NCc3ccco3
- Standard InChI
- InChI=1S/C19H22N2O6S/c22-18(20-13-16-5-4-12-26-16)14-27-19(23)15-6-8-17(9-7-15)28(24,25)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11,13-14H2,(H,20,22)
- Stored Murcko scaffold
- o1cccc1CN[CH]CO[CH]c2ccc(SN3CCCCC3)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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.489
- 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 · 24836424