Molecule card · MolClass #47679
4244590
4244590: 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
- 4244590Mitochondrial Fusion · compound_name
- MolClass ID
- 47679
- InChIKey
- ZQRPOKYDRIGTSO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1n5nc2CS(=O)(=O)Cc2c5(NC(=O)C3=Cc4ccccc4(OC3(=O)))
- Standard InChI
- InChI=1S/C22H17N3O5S/c1-13-6-2-4-8-18(13)25-20(16-11-31(28,29)12-17(16)24-25)23-21(26)15-10-14-7-3-5-9-19(14)30-22(15)27/h2-10H,11-12H2,1H3,(H,23,26)
- Stored Murcko scaffold
- n1c2c(c(N[CH]C=3[CH]Oc4ccccc4C3)n1-c5ccccc5)CSC2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.368
- 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 · 4244590