Molecule card · MolClass #37677
17507086
17507086: 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
- 17507086Mitochondrial Fusion · compound_name
- MolClass ID
- 37677
- InChIKey
- OSCXEQXDSDJNKX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2NC(C)(C)C4=C(c2(c1))C(N(c3ccccc3)S4)=S
- Standard InChI
- InChI=1S/C19H18N2OS2/c1-19(2)17-16(14-11-13(22-3)9-10-15(14)20-19)18(23)21(24-17)12-7-5-4-6-8-12/h4-11,20H,1-3H3
- Stored Murcko scaffold
- S1C2=C([CH]N1c3ccccc3)c4ccccc4NC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.465
- 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 · 17507086