Molecule card · MolClass #50481
17511257
17511257: 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
- 17511257Mitochondrial Fusion · compound_name
- MolClass ID
- 50481
- InChIKey
- GUJKTZSNYYLZHG-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ccc(cc1)c2csc(n2)c3ccccc3)c4ccccc4
- Standard InChI
- InChI=1S/C21H16N2O2S2/c24-27(25,19-9-5-2-6-10-19)23-18-13-11-16(12-14-18)20-15-26-21(22-20)17-7-3-1-4-8-17/h1-15,23H
- Stored Murcko scaffold
- n1c(scc1-c2ccc(cc2)NSc3ccccc3)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.124
- 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 · 17511257