Molecule card · MolClass #50031
22408965
22408965: 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
- 22408965Mitochondrial Fusion · compound_name
- MolClass ID
- 50031
- InChIKey
- GTMGOATVZUJYOY-MFKUBSTISA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3nn(cc3(C=NNc2ccccn2))c4ccccc4
- Standard InChI
- InChI=1S/C23H21N5O2/c1-29-20-12-11-17(14-21(20)30-2)23-18(15-25-26-22-10-6-7-13-24-22)16-28(27-23)19-8-4-3-5-9-19/h3-16H,1-2H3,(H,24,26)/b25-15+
- Stored Murcko scaffold
- N(=Cc1cn(nc1-c2ccccc2)-c3ccccc3)Nc4ncccc4
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.
No other molecules currently have this stored scaffold.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.296
- 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 · 22408965