Molecule card · MolClass #49378
24809509
24809509: 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
- 24809509Mitochondrial Fusion · compound_name
- MolClass ID
- 49378
- InChIKey
- LVEYPUBCUPPPMH-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2cc(ccc2(OCC(=O)Nc1cccc(C)c1))c3nc(C)c(C(C)=O)n3(O)
- Standard InChI
- InChI=1S/C23H25N3O5/c1-5-30-20-12-17(23-24-15(3)22(16(4)27)26(23)29)9-10-19(20)31-13-21(28)25-18-8-6-7-14(2)11-18/h6-12,29H,5,13H2,1-4H3,(H,25,28)
- Stored Murcko scaffold
- n1cc[nH]c1-c2ccc(OC[CH]Nc3ccccc3)cc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.867
- 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 · 24809509