Molecule card · MolClass #36897
4246374
4246374: 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
- 4246374Mitochondrial Fusion · compound_name
- MolClass ID
- 36897
- InChIKey
- MPDCIGNJIGSGIR-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nc3c(nnn3(c2ccccc12))c4ccccc4(F)
- Standard InChI
- InChI=1S/C15H9FN4O/c16-11-7-3-1-5-9(11)13-14-17-15(21)10-6-2-4-8-12(10)20(14)19-18-13/h1-8H,(H,17,21)
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.052
- 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 · 4246374