Molecule card · MolClass #49894
22413616
22413616: 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
- 22413616Mitochondrial Fusion · compound_name
- MolClass ID
- 49894
- InChIKey
- GOZPBMCCEGQPIM-SAPNQHFASA-N
- Canonical SMILES
- COc1ccc(cc1)C=C2CCCC3C(NC(N=C23)=S)c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C23H24N2O2S/c1-26-18-10-6-15(7-11-18)14-17-4-3-5-20-21(24-23(28)25-22(17)20)16-8-12-19(27-2)13-9-16/h6-14,20-21H,3-5H2,1-2H3,(H,24,28)/b17-14+
- Stored Murcko scaffold
- N=1[CH]NC(c2ccccc2)C3C1C(=Cc4ccccc4)CCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.516 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.827
- 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 · 22413616