Molecule card · MolClass #48129
862654
862654: 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
- 862654Mitochondrial Fusion · compound_name
- MolClass ID
- 48129
- InChIKey
- HYCKJPSLSJCOSJ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccccc4(OC3=COc2c(ccc(O)c2(CN1CCN(C)CC1))C3(=O))
- Standard InChI
- InChI=1S/C22H24N2O5/c1-23-9-11-24(12-10-23)13-16-17(25)8-7-15-21(26)20(14-28-22(15)16)29-19-6-4-3-5-18(19)27-2/h3-8,14,25H,9-13H2,1-2H3
- Stored Murcko scaffold
- O1C=C(Oc2ccccc2)[CH]c3cccc(c13)CN4CCNCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.12
- 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 · 862654