Molecule card · MolClass #29371
49671742
49671742: 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
- 49671742Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29371
- InChIKey
- UYGSTBVLPIFNCD-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1C3(NCCN23)(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H12F6N2O/c19-17(20,21)11-7-10(8-12(9-11)18(22,23)24)16-14-4-2-1-3-13(14)15(27)26(16)6-5-25-16/h1-4,7-9,25H,5-6H2
- Stored Murcko scaffold
- c1ccc(cc1)C23NCCN3[CH]c4ccccc42
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.314
- 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 · 49671742