Molecule card · MolClass #45398
14735915
14735915: 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
- 14735915Mitochondrial Fusion · compound_name
- MolClass ID
- 45398
- InChIKey
- MDIYVBOFPAESAX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nc(N)n(n2)C(=O)Cc3ccccc3
- Standard InChI
- InChI=1S/C17H16N4O2/c1-23-14-9-7-13(8-10-14)16-19-17(18)21(20-16)15(22)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H2,18,19,20)
- Stored Murcko scaffold
- n1cn(nc1-c2ccccc2)[CH]Cc3ccccc3
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.
- 4255214#43284
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.314
- 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 · 14735915