Molecule card · MolClass #52339
862068
862068: 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
- 862068Mitochondrial Fusion · compound_name
- MolClass ID
- 52339
- InChIKey
- FEUKIFCTVKIQLM-OBGWFSINSA-N
- Canonical SMILES
- CCC(NCc1ccc2OCOc2(c1))=C4C(=O)NC(=O)N(C3CCCCC3)C4(=O)
- Standard InChI
- InChI=1S/C21H25N3O5/c1-2-15(22-11-13-8-9-16-17(10-13)29-12-28-16)18-19(25)23-21(27)24(20(18)26)14-6-4-3-5-7-14/h8-10,14,22H,2-7,11-12H2,1H3,(H,23,25,27)/b18-15+
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CNC=C3[CH]N[CH]N([CH]3)C4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.226
- 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 · 862068