Molecule card · MolClass #47525
24802217
24802217: 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
- 24802217Mitochondrial Fusion · compound_name
- MolClass ID
- 47525
- InChIKey
- HACTVRHKUBAEGM-UHFFFAOYSA-N
- Canonical SMILES
- CCOCc2nc(nc(O)c2(Cc1ccc(cc1)OCC))S
- Standard InChI
- InChI=1S/C16H20N2O3S/c1-3-20-10-14-13(15(19)18-16(22)17-14)9-11-5-7-12(8-6-11)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H2,17,18,19,22)
- Stored Murcko scaffold
- n1cncc(c1)Cc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.831
- 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 · 24802217