Molecule card · MolClass #28956
26725876
26725876: 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
- 26725876Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28956
- InChIKey
- IBRYOUYRFLHPIA-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1=C([O-])NC(=O)C(C1c2ccccc2C(F)(F)F)[n+]3ccc(cc3)c4ccncc4
- Standard InChI
- InChI=1S/C23H15F3N4O2/c24-23(25,26)18-4-2-1-3-16(18)19-17(13-27)21(31)29-22(32)20(19)30-11-7-15(8-12-30)14-5-9-28-10-6-14/h1-12,19-20H,(H-,29,31,32)
- Stored Murcko scaffold
- n1ccc(cc1)-c2cc[n+](cc2)C3[CH]NC=CC3c4ccccc4
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
- 5
- 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
- 92.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.116
- 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 · 26725876