Molecule card · MolClass #50137
22405670
22405670: 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
- 22405670Mitochondrial Fusion · compound_name
- MolClass ID
- 50137
- InChIKey
- JASSGMDNSVCUCB-ZVHZXABRSA-N
- Canonical SMILES
- CC(=NOCC(=O)NC23(CC1CC(CC(C1)C2)C3))c4cc5ccccc5(o4)
- Standard InChI
- InChI=1S/C22H26N2O3/c1-14(20-9-18-4-2-3-5-19(18)27-20)24-26-13-21(25)23-22-10-15-6-16(11-22)8-17(7-15)12-22/h2-5,9,15-17H,6-8,10-13H2,1H3,(H,23,25)/b24-14+
- Stored Murcko scaffold
- N(OC[CH]NC12CC3CC(CC(C3)C1)C2)=Cc4oc5ccccc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.843
- 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 · 22405670