Molecule card · MolClass #41567
4244117
4244117: 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
- 4244117Mitochondrial Fusion · compound_name
- MolClass ID
- 41567
- InChIKey
- WKSSJXVSIXPFPE-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cc(nc(n1)n3nnc2ccccc23)c4ccco4
- Standard InChI
- InChI=1S/C15H8F3N5O/c16-15(17,18)13-8-10(12-6-3-7-24-12)19-14(20-13)23-11-5-2-1-4-9(11)21-22-23/h1-8H
- Stored Murcko scaffold
- n1nn(-c2nccc(n2)-c3occc3)c4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.748
- 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 · 4244117