Molecule card · MolClass #46468
22409063
22409063: 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
- 22409063Mitochondrial Fusion · compound_name
- MolClass ID
- 46468
- InChIKey
- USHPRGCHNHGZBD-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC(c1ccccc1)=C(c2ccc3ccccc3(n2))C(N4)c5ccc(F)cc5
- Standard InChI
- InChI=1S/C25H18FN3O/c26-19-13-10-18(11-14-19)24-22(21-15-12-16-6-4-5-9-20(16)27-21)23(28-25(30)29-24)17-7-2-1-3-8-17/h1-15,24H,(H2,28,29,30)
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3=C(N[CH]NC3c4ccccc4)c5ccccc5
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.
- 1924266#18396
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.024
- 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 · 22409063