Molecule card · MolClass #48808
17388527
17388527: 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
- 17388527Mitochondrial Fusion · compound_name
- MolClass ID
- 48808
- InChIKey
- JHOSKAMSXCVRBY-UHFFFAOYSA-N
- Canonical SMILES
- CCCSc3nc(O)c4c2CCN(Cc1ccccc1)Cc2sc4(n3)
- Standard InChI
- InChI=1S/C19H21N3OS2/c1-2-10-24-19-20-17(23)16-14-8-9-22(11-13-6-4-3-5-7-13)12-15(14)25-18(16)21-19/h3-7H,2,8-12H2,1H3,(H,20,21,23)
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CCN(Cc4ccccc4)C3
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.
- 22402371#43336
- Nc1nc(SCC=C)nc2sc3CN(CCc3c12)Cc1ccccc1#151418
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.545
- 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 · 17388527