Molecule card · MolClass #47806
17386832
17386832: 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
- 17386832Mitochondrial Fusion · compound_name
- MolClass ID
- 47806
- InChIKey
- NHIWJBQADXGQLQ-DTQAZKPQSA-N
- Canonical SMILES
- CCCC(=NNC(=O)c1csc(C)c1(C))c2cccs2
- Standard InChI
- InChI=1S/C15H18N2OS2/c1-4-6-13(14-7-5-8-19-14)16-17-15(18)12-9-20-11(3)10(12)2/h5,7-9H,4,6H2,1-3H3,(H,17,18)/b16-13+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]c2cscc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.446
- 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 · 17386832