Molecule card · MolClass #33159
24821242
24821242: 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
- 24821242Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33159
- InChIKey
- DJUYWACTVDKDBU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CN2N=CN(c1ccc(cc1)OC(F)(F)F)C2(=O)
- Standard InChI
- InChI=1S/C11H8F3N3O4/c12-11(13,14)21-8-3-1-7(2-4-8)16-6-15-17(10(16)20)5-9(18)19/h1-4,6H,5H2,(H,18,19)
- Stored Murcko scaffold
- n1ncn(c1)-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.195 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.984
- 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 · 24821242