Molecule card · MolClass #52327
863113
863113: 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
- 863113Mitochondrial Fusion · compound_name
- MolClass ID
- 52327
- InChIKey
- BINUMOPTLUZTGS-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2nc(oc2(NCc1ccc(F)cc1))c3ccco3
- Standard InChI
- InChI=1S/C15H10FN3O2/c16-11-5-3-10(4-6-11)9-18-14-12(8-17)19-15(21-14)13-2-1-7-20-13/h1-7,18H,9H2
- Stored Murcko scaffold
- n1cc(oc1-c2occc2)NCc3ccccc3
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.
- 665005#10842
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.561
- 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 · 863113