Molecule card · MolClass #37600
22400540
22400540: 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
- 22400540Mitochondrial Fusion · compound_name
- MolClass ID
- 37600
- InChIKey
- GMJZRHJZFOVUTH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc3c(O)n(N)c(C)nc3(c2(c1))
- Standard InChI
- InChI=1S/C12H12N4O2/c1-6-14-10-8-5-7(18-2)3-4-9(8)15-11(10)12(17)16(6)13/h3-5,17H,13H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]cc-2nc3ccccc3c12
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.884
- 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 · 22400540