Molecule card · MolClass #50242
22401668
22401668: 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
- 22401668Mitochondrial Fusion · compound_name
- MolClass ID
- 50242
- InChIKey
- SYZTWBPKCRNLCK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c3cc2c(ncnc2s3)NCC4COc5ccccc5(O4)
- Standard InChI
- InChI=1S/C21H17N3O2S/c1-2-6-14(7-3-1)19-10-16-20(23-13-24-21(16)27-19)22-11-15-12-25-17-8-4-5-9-18(17)26-15/h1-10,13,15H,11-12H2,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc(NCC2Oc3ccccc3OC2)c4cc(sc14)-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
- 3.733
- 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 · 22401668