Molecule card · MolClass #26402
851546
851546: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 851546Antifungal Pump Inhibitors · compound_name851546Mitochondrial Fusion · compound_name
- MolClass ID
- 26402
- InChIKey
- OTWIAUOQQSJHMF-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c2nc3nncn3(c1CCCCCc12)
- Standard InChI
- InChI=1S/C11H11F3N4/c12-11(13,14)9-7-4-2-1-3-5-8(7)18-6-15-17-10(18)16-9/h6H,1-5H2
- Stored Murcko scaffold
- n1nc2ncc3c(n2c1)CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.62
- 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 · 851546
Mitochondrial Fusion
Dataset #19 · 851546