Molecule card · MolClass #45035
22409758
22409758: 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
- 22409758Mitochondrial Fusion · compound_name
- MolClass ID
- 45035
- InChIKey
- GRBAGENCTAKSBH-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(O)nc(n1)SCC2=CC(=O)Oc3cc(C)c(cc23)C(C)C
- Standard InChI
- InChI=1S/C21H24N2O3S/c1-5-6-15-9-19(24)23-21(22-15)27-11-14-8-20(25)26-18-7-13(4)16(12(2)3)10-17(14)18/h7-10,12H,5-6,11H2,1-4H3,(H,22,23,24)
- Stored Murcko scaffold
- n1cccnc1SCC2=C[CH]Oc3ccccc32
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.013
- 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 · 22409758