Molecule card · MolClass #47423
858758
858758: 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
- 858758Mitochondrial Fusion · compound_name
- MolClass ID
- 47423
- InChIKey
- DQAGPXQHBAXESW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Oc3nc2ccccc2n4c(C)nnc34
- Standard InChI
- InChI=1S/C17H14N4O/c1-11-7-9-13(10-8-11)22-17-16-20-19-12(2)21(16)15-6-4-3-5-14(15)18-17/h3-10H,1-2H3
- Stored Murcko scaffold
- n1nc2c(nc3ccccc3n2c1)Oc4ccccc4
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.849
- 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 · 858758