Molecule card · MolClass #49859
22416368
22416368: 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
- 22416368Mitochondrial Fusion · compound_name
- MolClass ID
- 49859
- InChIKey
- PSAHNMPLXGWEFE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=NCCS1)c3cc(nc2ccccc23)c4cccc(c4)Br
- Standard InChI
- InChI=1S/C19H14BrN3OS/c20-13-5-3-4-12(10-13)17-11-15(14-6-1-2-7-16(14)22-17)18(24)23-19-21-8-9-25-19/h1-7,10-11H,8-9H2,(H,21,23,24)
- Stored Murcko scaffold
- n1c2ccccc2c([CH]NC3=NCCS3)cc1-c4ccccc4
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.
- 17432547#50828
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.676
- 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 · 22416368