Molecule card · MolClass #43282
24791088
24791088: 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
- 24791088Mitochondrial Fusion · compound_name
- MolClass ID
- 43282
- InChIKey
- CQVJQKOSZNXGHQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Nc1ccc(cc1)OCc2nnc3c4ccccc4(c(C)nn23)
- Standard InChI
- InChI=1S/C20H19N5O3/c1-3-27-20(26)21-14-8-10-15(11-9-14)28-12-18-22-23-19-17-7-5-4-6-16(17)13(2)24-25(18)19/h4-11H,3,12H2,1-2H3,(H,21,26)
- Stored Murcko scaffold
- n1nc(n2ncc3ccccc3c12)COc4ccccc4
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.
- 24784939#44618
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.009
- 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 · 24791088