Molecule card · MolClass #46691
847869
847869: 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
- 847869Mitochondrial Fusion · compound_name
- MolClass ID
- 46691
- InChIKey
- YMRBDYWGMMRECM-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc3C=C(C(=O)Nc1cccnc1N2CCOCC2)C(=O)Oc34
- Standard InChI
- InChI=1S/C20H19N3O5/c1-26-16-6-2-4-13-12-14(20(25)28-17(13)16)19(24)22-15-5-3-7-21-18(15)23-8-10-27-11-9-23/h2-7,12H,8-11H2,1H3,(H,22,24)
- Stored Murcko scaffold
- n1cccc(N[CH]C=2[CH]Oc3ccccc3C2)c1N4CCOCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.983
- 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 · 847869