Molecule card · MolClass #27121
24823085
24823085: 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
- 24823085Antifungal Pump Inhibitors · compound_name24823085Mitochondrial Fusion · compound_name
- MolClass ID
- 27121
- InChIKey
- YNTQFMNXFJVSLU-UHFFFAOYSA-N
- Canonical SMILES
- NNc1nc3c(nnn3(c2ccccc12))c4ccc(F)cc4
- Standard InChI
- InChI=1S/C15H11FN6/c16-10-7-5-9(6-8-10)13-15-18-14(19-17)11-3-1-2-4-12(11)22(15)21-20-13/h1-8H,17H2,(H,18,19)
- Stored Murcko scaffold
- n1nn2c(ncc3ccccc32)c1-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.212
- 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 · 24823085
Mitochondrial Fusion
Dataset #19 · 24823085