Molecule card · MolClass #27046
26727223
26727223: 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
- 26727223Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27046
- InChIKey
- MYLAIYBBARFXEI-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN(C(=O)O1)c2cc(ccn2)C(F)(F)F
- Standard InChI
- InChI=1S/C9H6F3N3O2/c1-5-14-15(8(16)17-5)7-4-6(2-3-13-7)9(10,11)12/h2-4H,1H3
- Stored Murcko scaffold
- n1ccccc1N2N=CO[CH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.461
- 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 · 26727223