Molecule card · MolClass #42994
24801854
24801854: 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
- 24801854Mitochondrial Fusion · compound_name
- MolClass ID
- 42994
- InChIKey
- CGQMLXPJSVSKOK-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc2c(nc1ccccn12)c3cc4ccc(C)c(C)c4(nc3(O))
- Standard InChI
- InChI=1S/C21H22N4O2/c1-13-7-8-15-12-16(21(26)24-18(15)14(13)2)19-20(22-9-11-27-3)25-10-5-4-6-17(25)23-19/h4-8,10,12,22H,9,11H2,1-3H3,(H,24,26)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)-c3nc4ccccn4c3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.873
- 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 · 24801854