Molecule card · MolClass #42161
864853
864853: 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
- 864853Mitochondrial Fusion · compound_name
- MolClass ID
- 42161
- InChIKey
- GIASLOOCOYGRGM-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(C(=O)c1ccccc1)n2cncn2
- Standard InChI
- InChI=1S/C13H15N3O/c1-2-6-12(16-10-14-9-15-16)13(17)11-7-4-3-5-8-11/h3-5,7-10,12H,2,6H2,1H3
- Stored Murcko scaffold
- n1cnn(c1)C[CH]c2ccccc2
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.
- 2061676#15919
- ZINC14143720#23600
- 857147#28537
- 51087915#31444
- 24817995#37689
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.554
- 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 · 864853