Molecule card · MolClass #41213
24793671
24793671: 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
- 24793671Mitochondrial Fusion · compound_name
- MolClass ID
- 41213
- InChIKey
- QLOOVILNSIMALG-UHFFFAOYSA-N
- Canonical SMILES
- COCC(=O)N(C)C1(CCCCC1)c3nnnn3(CCOC(=O)Nc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C20H27ClN6O4/c1-26(17(28)14-30-2)20(10-4-3-5-11-20)18-23-24-25-27(18)12-13-31-19(29)22-16-8-6-15(21)7-9-16/h6-9H,3-5,10-14H2,1-2H3,(H,22,29)
- Stored Murcko scaffold
- n1nc(n(n1)CCO[CH]Nc2ccccc2)C3CCCCC3
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.
- 4265584#40756
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.92 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.682
- 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 · 24793671