Molecule card · MolClass #44849
862210
862210: 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
- 862210Mitochondrial Fusion · compound_name
- MolClass ID
- 44849
- InChIKey
- CHKWJTCAEYFHKQ-UHFFFAOYSA-N
- Canonical SMILES
- COCC(=O)Nc2nc3NC(CC(c1ccc(cc1)OC)n3(n2))c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C22H25N5O4/c1-29-13-20(28)24-21-25-22-23-18(14-4-8-16(30-2)9-5-14)12-19(27(22)26-21)15-6-10-17(31-3)11-7-15/h4-11,18-19H,12-13H2,1-3H3,(H2,23,24,25,26,28)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.765
- 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 · 862210