Molecule card · MolClass #45376
4262259
4262259: 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
- 4262259Mitochondrial Fusion · compound_name
- MolClass ID
- 45376
- InChIKey
- XMDKQDXHHUKFJU-UHFFFAOYSA-N
- Canonical SMILES
- CNc1nc(NC)nc(n1)n2c3ccccc3(nc2C(F)(F)F)
- Standard InChI
- InChI=1S/C13H12F3N7/c1-17-10-20-11(18-2)22-12(21-10)23-8-6-4-3-5-7(8)19-9(23)13(14,15)16/h3-6H,1-2H3,(H2,17,18,20,21,22)
- Stored Murcko scaffold
- n1cnc(nc1)-n2cnc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.475
- 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 · 4262259