Molecule card · MolClass #42788
4254973
4254973: 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
- 4254973Mitochondrial Fusion · compound_name
- MolClass ID
- 42788
- InChIKey
- AUMOLWWXGNYFBH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1nc2ncccn2(n1))N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C16H16N6O/c23-15(14-18-16-17-7-4-8-22(16)19-14)21-11-9-20(10-12-21)13-5-2-1-3-6-13/h1-8H,9-12H2
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]N3CCN(c4ccccc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.484
- 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 · 4254973