Molecule card · MolClass #52277
3711945
3711945: 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
- 3711945Mitochondrial Fusion · compound_name
- MolClass ID
- 52277
- InChIKey
- SUJVYXLEROJSQA-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C=C(C(=O)OCC(=O)OC1CC(C)CCC1(C(C)C))C(=O)c2ccc(C)nc23
- Standard InChI
- InChI=1S/C24H32N2O5/c1-6-26-12-19(22(28)18-10-8-16(5)25-23(18)26)24(29)30-13-21(27)31-20-11-15(4)7-9-17(20)14(2)3/h8,10,12,14-15,17,20H,6-7,9,11,13H2,1-5H3
- Stored Murcko scaffold
- n1cccc2[CH]C([CH]OC[CH]OC3CCCCC3)=CNc12
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.574
- 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 · 3711945