Molecule card · MolClass #50787
17433737
17433737: 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
- 17433737Mitochondrial Fusion · compound_name
- MolClass ID
- 50787
- InChIKey
- BDYAVYNVKSTXEJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(Nc1ccccc1N2CCCCC2)=S)c3ccco3
- Standard InChI
- InChI=1S/C17H19N3O2S/c21-16(15-9-6-12-22-15)19-17(23)18-13-7-2-3-8-14(13)20-10-4-1-5-11-20/h2-3,6-9,12H,1,4-5,10-11H2,(H2,18,19,21,23)
- Stored Murcko scaffold
- o1cccc1[CH]N[CH]Nc2ccccc2N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.338
- 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 · 17433737