Molecule card · MolClass #46862
858099
858099: 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
- 858099Mitochondrial Fusion · compound_name
- MolClass ID
- 46862
- InChIKey
- ZWMXYAWDCNEHQV-UHFFFAOYSA-N
- Canonical SMILES
- CCC15(CN4CC(CC)(CN(C1)C4(c3c(O)ccc2ccccc23))C5(=O))
- Standard InChI
- InChI=1S/C22H26N2O2/c1-3-21-11-23-13-22(4-2,20(21)26)14-24(12-21)19(23)18-16-8-6-5-7-15(16)9-10-17(18)25/h5-10,19,25H,3-4,11-14H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2C3N4CC5[CH]C(C4)CN3C5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.011
- 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 · 858099