Molecule card · MolClass #50008
22407603
22407603: 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
- 22407603Mitochondrial Fusion · compound_name
- MolClass ID
- 50008
- InChIKey
- MPKXYNWKQLMDJS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c4csc5ncnc(NCC2COc3ccccc3(O2))c45
- Standard InChI
- InChI=1S/C21H17N3O2S/c1-2-6-14(7-3-1)16-12-27-21-19(16)20(23-13-24-21)22-10-15-11-25-17-8-4-5-9-18(17)26-15/h1-9,12-13,15H,10-11H2,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc(NCC2Oc3ccccc3OC2)c4c1scc4-c5ccccc5
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
- 3
- 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
- 84.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.026
- 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 · 22407603