Molecule card · MolClass #32310
49733030
49733030: 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
- 49733030Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32310
- InChIKey
- BEVWYJVVOSXUHT-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nc(cc2(C1CC1))C(F)F)N3CCCC3
- Standard InChI
- InChI=1S/C13H17F2N3O/c14-13(15)10-7-11(9-3-4-9)18(16-10)8-12(19)17-5-1-2-6-17/h7,9,13H,1-6,8H2
- Stored Murcko scaffold
- n1ccc(n1C[CH]N2CCCC2)C3CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.417
- 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 · 49733030