Molecule card · MolClass #38116
24831900
24831900: 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
- 24831900Mitochondrial Fusion · compound_name
- MolClass ID
- 38116
- InChIKey
- XFUGLTLQINBWPQ-BQYQJAHWSA-N
- Canonical SMILES
- O=C(NC=Cn2cnc1cc(ccc12)C(F)(F)F)c3ccccc3(F)
- Standard InChI
- InChI=1S/C17H11F4N3O/c18-13-4-2-1-3-12(13)16(25)22-7-8-24-10-23-14-9-11(17(19,20)21)5-6-15(14)24/h1-10H,(H,22,25)/b8-7+
- Stored Murcko scaffold
- n1cn(C=CN[CH]c2ccccc2)c3ccccc13
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.2
- 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.
Mitochondrial Fusion
Dataset #19 · 24831900