Molecule card · MolClass #48298
4255201
4255201: 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
- 4255201Mitochondrial Fusion · compound_name
- MolClass ID
- 48298
- InChIKey
- OBZIPCONUJAXFL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccc(F)c1)n3nnc2ccccc23
- Standard InChI
- InChI=1S/C13H8FN3O/c14-10-5-3-4-9(8-10)13(18)17-12-7-2-1-6-11(12)15-16-17/h1-8H
- Stored Murcko scaffold
- n1nn([CH]c2ccccc2)c3ccccc13
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.
- 17508385#28975
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.644
- 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 · 4255201