Molecule card · MolClass #44463
844477
844477: 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
- 844477Mitochondrial Fusion · compound_name
- MolClass ID
- 44463
- InChIKey
- QAVCKCYIYXBEKS-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C3C5C=CC(C3(C(=O)N2(c1ccncc1)))C45(CC4)
- Standard InChI
- InChI=1S/C16H14N2O2/c19-14-12-10-1-2-11(16(10)5-6-16)13(12)15(20)18(14)9-3-7-17-8-4-9/h1-4,7-8,10-13H,5-6H2
- Stored Murcko scaffold
- n1ccc(cc1)N2[CH]C3C([CH]2)C4C=CC3C54CC5
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.227
- 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 · 844477