Molecule card · MolClass #36555
22400855
22400855: 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
- 22400855Mitochondrial Fusion · compound_name
- MolClass ID
- 36555
- InChIKey
- CKFDOKUBGMQVJQ-UHFFFAOYSA-N
- Canonical SMILES
- CN=C1C=CC=CC(=C1(O))c2ccc3ccccc3(n2)
- Standard InChI
- InChI=1S/C17H14N2O/c1-18-16-9-5-3-7-13(17(16)20)15-11-10-12-6-2-4-8-14(12)19-15/h2-11H,1H3,(H,18,20)
- Stored Murcko scaffold
- n1c2ccccc2ccc1C3=C[CH]C=CC=C3
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.
- 22412321#25996
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.984
- 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 · 22400855