Molecule card · MolClass #41079
17410110
17410110: 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
- 17410110Mitochondrial Fusion · compound_name
- MolClass ID
- 41079
- InChIKey
- DGXNPEWTHYPMMI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)NC(=O)c2c(ccs2)SCC#N
- Standard InChI
- InChI=1S/C14H12N2O2S2/c1-18-11-4-2-10(3-5-11)16-14(17)13-12(6-8-20-13)19-9-7-15/h2-6,8H,9H2,1H3,(H,16,17)
- 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
- 17409698#41077
- 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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.895
- 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 · 17410110