Molecule card · MolClass #51013
17412312
17412312: 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
- 17412312Mitochondrial Fusion · compound_name
- MolClass ID
- 51013
- InChIKey
- NOBYEIHMGVFHTE-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(NC(NCCSc1ccc(cc1)Cl)=S)c(c2)OC
- Standard InChI
- InChI=1S/C17H19ClN2O2S2/c1-21-13-5-8-15(16(11-13)22-2)20-17(23)19-9-10-24-14-6-3-12(18)4-7-14/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
- Stored Murcko scaffold
- S(c1ccccc1)CCN[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.931 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.632
- 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 · 17412312