Molecule card · MolClass #52310
863899
863899: 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
- 863899Mitochondrial Fusion · compound_name
- MolClass ID
- 52310
- InChIKey
- BQJSWEQFIMDGEW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(cc(OCC)c1(OCC))C(=O)N(C)Cc2cc3ccccc3(nc2(O))
- Standard InChI
- InChI=1S/C24H28N2O5/c1-5-29-20-13-17(14-21(30-6-2)22(20)31-7-3)24(28)26(4)15-18-12-16-10-8-9-11-19(16)25-23(18)27/h8-14H,5-7,15H2,1-4H3,(H,25,27)
- Stored Murcko scaffold
- n1cc(cc2ccccc12)C[N][CH]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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.45
- 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 · 863899