Molecule card · MolClass #37365
17386637
17386637: 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
- 17386637Mitochondrial Fusion · compound_name
- MolClass ID
- 37365
- InChIKey
- WKKFXMPDENJIDJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1N2C(NC(=O)C(C#N)=C2S)c3cccs3
- Standard InChI
- InChI=1S/C16H13N3OS2/c1-10-5-2-3-6-12(10)19-14(13-7-4-8-22-13)18-15(20)11(9-17)16(19)21/h2-8,14,21H,1H3,(H,18,20)
- Stored Murcko scaffold
- s1cccc1C2N[CH]C=CN2c3ccccc3
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.
- 17408328#36835
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.023
- 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 · 17386637