Molecule card · MolClass #52367
860889
860889: 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
- 860889Mitochondrial Fusion · compound_name
- MolClass ID
- 52367
- InChIKey
- FRYUIGOPNWDXRJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCOc1ccc(cc1(OC))C4C(C(=O)c2ccco2)=C(O)C(=O)N4(CCN3CCOCC3)
- Standard InChI
- InChI=1S/C25H30N2O7/c1-3-12-33-18-7-6-17(16-20(18)31-2)22-21(23(28)19-5-4-13-34-19)24(29)25(30)27(22)9-8-26-10-14-32-15-11-26/h4-7,13,16,22,29H,3,8-12,14-15H2,1-2H3
- Stored Murcko scaffold
- o1cccc1[CH]C2=C[CH]N(CCN3CCOCC3)C2c4ccccc4
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.946
- 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 · 860889