Molecule card · MolClass #52382
859721
859721: 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
- 859721Mitochondrial Fusion · compound_name
- MolClass ID
- 52382
- InChIKey
- DKXVBJMMWUXFQZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n3ncc2c(ncnc23)NCc4ccco4
- Standard InChI
- InChI=1S/C17H15N5O2/c1-23-13-6-4-12(5-7-13)22-17-15(10-21-22)16(19-11-20-17)18-9-14-3-2-8-24-14/h2-8,10-11H,9H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1cnc2c(cnn2-c3ccccc3)c1NCc4occc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.65
- 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 · 859721