Molecule card · MolClass #41077
17409698
17409698: 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
- 17409698Mitochondrial Fusion · compound_name
- MolClass ID
- 41077
- InChIKey
- HNMXEGLZECPSJN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc(C)c2(NC(=O)c1c(ccs1)SCC#N)
- Standard InChI
- InChI=1S/C15H14N2OS2/c1-10-4-3-5-11(2)13(10)17-15(18)14-12(6-8-20-14)19-9-7-16/h3-6,8H,9H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2ccccc2
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.
- 1908509#15740
- 17410998#39801
- 24824399#40011
- 17410110#41079
- 17411477#41710
- SEW 05894#67613
- HTS 01941#80982
- CCOC(=O)c1c(C)c(sc1N)C(=O)Nc1ccccc1#152230
- COc1cc(OC)c(NC(=O)c2sccc2)cc1Cl#152416
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.432
- 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 · 17409698