Molecule card · MolClass #52418
857619
857619: 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
- 857619Mitochondrial Fusion · compound_name
- MolClass ID
- 52418
- InChIKey
- UFVIARHVUZAITL-VLGSPTGOSA-N
- Canonical SMILES
- O=C(NC1CCCCC1)N3CCSC3(=Nc2ccccc2)
- Standard InChI
- InChI=1S/C16H21N3OS/c20-15(17-13-7-3-1-4-8-13)19-11-12-21-16(19)18-14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,17,20)/b18-16-
- Stored Murcko scaffold
- N(c1ccccc1)=C2SCCN2[CH]NC3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.424 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.089
- 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 · 857619