Molecule card · MolClass #35029
17509783
17509783: 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
- 17509783Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35029
- InChIKey
- UOKFULZOIZRLSO-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)c2ccc(c(c2)[N+](=O)[O-])S(=O)(=O)Cc3ccccc3(F)
- Standard InChI
- InChI=1S/C20H21FN2O5S/c1-14-8-10-22(11-9-14)20(24)15-6-7-19(18(12-15)23(25)26)29(27,28)13-16-4-2-3-5-17(16)21/h2-7,12,14H,8-11,13H2,1H3
- Stored Murcko scaffold
- S(c1ccc(cc1)[CH]N2CCCCC2)Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.96
- 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 · 17509783