Molecule card · MolClass #50832
17432103
17432103: 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
- 17432103Mitochondrial Fusion · compound_name
- MolClass ID
- 50832
- InChIKey
- JKNLGMFKGWOASH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC(NCc2ccc3OCOc3(c2))=S
- Standard InChI
- InChI=1S/C17H18N2O2S/c1-11-3-5-14(7-12(11)2)19-17(22)18-9-13-4-6-15-16(8-13)21-10-20-15/h3-8H,9-10H2,1-2H3,(H2,18,19,22)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN[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.
- 24826012#49267
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.764
- 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 · 17432103