Molecule card · MolClass #48081
24800550
24800550: 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
- 24800550Mitochondrial Fusion · compound_name
- MolClass ID
- 48081
- InChIKey
- OMHJCONXWBSVRM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CCc3nnc(CCC(=O)NCc2cc(no2)C(C)C)o3
- Standard InChI
- InChI=1S/C21H26N4O4/c1-14(2)18-12-17(29-25-18)13-22-19(26)9-11-21-24-23-20(28-21)10-6-15-4-7-16(27-3)8-5-15/h4-5,7-8,12,14H,6,9-11,13H2,1-3H3,(H,22,26)
- Stored Murcko scaffold
- n1nc(oc1CC[CH]NCc2oncc2)CCc3ccccc3
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.353
- 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 · 24800550