Molecule card · MolClass #50461
17512806
17512806: 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
- 17512806Mitochondrial Fusion · compound_name
- MolClass ID
- 50461
- InChIKey
- JFUYITAUOUIGLI-CIOYMBLNSA-N
- Canonical SMILES
- c1ccc(cc1)C=CC=Nn3c(COc2ccccc2)nnc3S
- Standard InChI
- InChI=1S/C18H16N4OS/c24-18-21-20-17(14-23-16-11-5-2-6-12-16)22(18)19-13-7-10-15-8-3-1-4-9-15/h1-13H,14H2,(H,21,24)/b10-7+,19-13+
- Stored Murcko scaffold
- n1nc(n(N=CC=Cc2ccccc2)c1)COc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.272
- 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 · 17512806