Molecule card · MolClass #51171
17402516
17402516: 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
- 17402516Mitochondrial Fusion · compound_name
- MolClass ID
- 51171
- InChIKey
- KDHWKKKCTGJCJO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CSc3nc2CCCCc2c(n3)N(C)C
- Standard InChI
- InChI=1S/C18H23N3S/c1-13-8-10-14(11-9-13)12-22-18-19-16-7-5-4-6-15(16)17(20-18)21(2)3/h8-11H,4-7,12H2,1-3H3
- Stored Murcko scaffold
- n1cc2c(nc1SCc3ccccc3)CCCC2
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.
- 17402776#51187
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.297
- 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 · 17402516