Molecule card · MolClass #50815
17432169
17432169: 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
- 17432169Mitochondrial Fusion · compound_name
- MolClass ID
- 50815
- InChIKey
- MKENOLOEEAQRKB-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(NC(NCCSc1ccc(C)cc1)=S)
- Standard InChI
- InChI=1S/C17H20N2OS2/c1-13-7-9-14(10-8-13)22-12-11-18-17(21)19-15-5-3-4-6-16(15)20-2/h3-10H,11-12H2,1-2H3,(H2,18,19,21)
- 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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.532
- 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 · 17432169