Molecule card · MolClass #44791
24802041
24802041: 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
- 24802041Mitochondrial Fusion · compound_name
- MolClass ID
- 44791
- InChIKey
- FRDWBYRDTKNHAO-ACCUITESSA-N
- Canonical SMILES
- CC(=O)OC2C(c3c(O)c(C=CC(=O)N1CCCCC1)ccc3(OC2(C)(C)))N4CCCCC4
- Standard InChI
- InChI=1S/C26H36N2O5/c1-18(29)32-25-23(28-16-8-5-9-17-28)22-20(33-26(25,2)3)12-10-19(24(22)31)11-13-21(30)27-14-6-4-7-15-27/h10-13,23,25,31H,4-9,14-17H2,1-3H3/b13-11+
- Stored Murcko scaffold
- O1c2ccc(C=C[CH]N3CCCCC3)cc2C(N4CCCCC4)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.667
- 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 · 24802041