Molecule card · MolClass #46779
4257420
4257420: 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
- 4257420Mitochondrial Fusion · compound_name
- MolClass ID
- 46779
- InChIKey
- AZBGHUMVHJKFOO-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CCCC=5N=C(Nc1nc2ccccc2(o1))NC3(CCCCC3)C4=5
- Standard InChI
- InChI=1S/C20H22N4O2/c25-15-9-6-8-14-17(15)20(11-4-1-5-12-20)24-18(21-14)23-19-22-13-7-2-3-10-16(13)26-19/h2-3,7,10H,1,4-6,8-9,11-12H2,(H2,21,22,23,24)
- Stored Murcko scaffold
- n1c(oc2ccccc12)NC3=NC4=C([CH]CCC4)C5(N3)CCCCC5
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.567
- 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 · 4257420