Molecule card · MolClass #40160
17504067
17504067: 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
- 17504067Mitochondrial Fusion · compound_name
- MolClass ID
- 40160
- InChIKey
- DGKHGJPNZXTUPV-SSDVNMTOSA-N
- Canonical SMILES
- COC(=O)c1cccc(c1)CN3C(=O)SC(C=NNc2ccccc2(C))=C3Cl
- Standard InChI
- InChI=1S/C20H18ClN3O3S/c1-13-6-3-4-9-16(13)23-22-11-17-18(21)24(20(26)28-17)12-14-7-5-8-15(10-14)19(25)27-2/h3-11,23H,12H2,1-2H3/b22-11+
- Stored Murcko scaffold
- N(=CC=1S[CH]N(C1)Cc2ccccc2)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.
- 17513454#33858
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.895 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.787
- 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 · 17504067