Molecule card · MolClass #42580
17409496
17409496: 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
- 17409496Mitochondrial Fusion · compound_name
- MolClass ID
- 42580
- InChIKey
- WZBDDRVFHBXSDY-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Nc2c(c1c(C)cc(C)nc1s2)n3cccc3
- Standard InChI
- InChI=1S/C15H15N3O2S/c1-9-8-10(2)16-13-11(9)12(18-6-4-5-7-18)14(21-13)17-15(19)20-3/h4-8H,1-3H3,(H,17,19)
- Stored Murcko scaffold
- n1cccc2c1scc2-n3cccc3
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.795
- 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 · 17409496