Molecule card · MolClass #33426
26667350
26667350: 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
- 26667350Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33426
- InChIKey
- XTSCTOOZDXJRLK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)N2N=C(CC2(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C10H9F3N4O/c1-5-3-6(2)15-9(14-5)17-8(18)4-7(16-17)10(11,12)13/h3H,4H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1N2N=CC[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.
- 14742937#43312
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
- 58.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.249
- 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 · 26667350