Molecule card · MolClass #34787
22416453
22416453: 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
- 22416453Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34787
- InChIKey
- PDYFVULYMMSZNY-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)C(=O)CSc2ccc(cc2[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C14H16F3N3O3S/c1-18-4-6-19(7-5-18)13(21)9-24-12-3-2-10(14(15,16)17)8-11(12)20(22)23/h2-3,8H,4-7,9H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)C[CH]N2CCNCC2
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
- 3
- 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
- 91.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.273
- 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 · 22416453