Molecule card · MolClass #35416
4251173
4251173: 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
- 4251173Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35416
- InChIKey
- JURKZJCWAUOORJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc(F)cc1)c3noc2CCCCc23
- Standard InChI
- InChI=1S/C15H15FN2O2/c16-11-7-5-10(6-8-11)9-17-15(19)14-12-3-1-2-4-13(12)20-18-14/h5-8H,1-4,9H2,(H,17,19)
- Stored Murcko scaffold
- n1oc2c(c1[CH]NCc3ccccc3)CCCC2
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
- 2
- 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
- 55.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.008
- 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 · 4251173