Molecule card · MolClass #42778
846280
846280: 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
- 846280Mitochondrial Fusion · compound_name
- MolClass ID
- 42778
- InChIKey
- OHRATARZZNZJER-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)n2cc(nn2)C(=O)NCc3ccccn3
- Standard InChI
- InChI=1S/C17H17N5O/c1-13(14-7-3-2-4-8-14)22-12-16(20-21-22)17(23)19-11-15-9-5-6-10-18-15/h2-10,12-13H,11H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1nn(cc1[CH]NCc2ncccc2)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.
- 24809543#44713
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.161
- 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 · 846280