Molecule card · MolClass #29224
49669719
49669719: 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
- 49669719Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29224
- InChIKey
- XFMJWEIWAAWRJQ-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cccc(c1)C3NCc2ccccc2n4cccc34
- Standard InChI
- InChI=1S/C19H15F3N2/c20-19(21,22)15-7-3-6-13(11-15)18-17-9-4-10-24(17)16-8-2-1-5-14(16)12-23-18/h1-11,18,23H,12H2
- Stored Murcko scaffold
- c1ccc(cc1)C2NCc3ccccc3-n4cccc42
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.393
- 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 · 49669719