Molecule card · MolClass #35275
14736842
14736842: 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
- 14736842Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35275
- InChIKey
- ASDUIJPFESTTKK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)NS(=O)(=O)c2ccc(cc2)C3CCCCC3
- Standard InChI
- InChI=1S/C18H22N2O2S/c1-14-6-5-9-18(19-14)20-23(21,22)17-12-10-16(11-13-17)15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1ccccc1NSc2ccc(cc2)C3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.278
- 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 · 14736842