Molecule card · MolClass #29955
49666254
49666254: 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
- 49666254Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29955
- InChIKey
- YROZHROAIHLBJE-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C1=NN(C(=O)NC1(=O))c2ccc(F)cc2(F)
- Standard InChI
- InChI=1S/C11H7F2N3O3/c1-5(17)9-10(18)14-11(19)16(15-9)8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H,14,18,19)
- Stored Murcko scaffold
- N1=C[CH]N[CH]N1c2ccccc2
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
- 6
- 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
- 78.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.548
- 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 · 49666254