Molecule card · MolClass #43704
3717475
3717475: 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
- 3717475Mitochondrial Fusion · compound_name
- MolClass ID
- 43704
- InChIKey
- PPXUJBXRJOJKDM-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4C(COn2nnc1ccc(cc12)S(=O)(=O)N(C)C)=CC(=O)Oc4(c3(C))
- Standard InChI
- InChI=1S/C20H20N4O5S/c1-12-5-7-16-14(9-19(25)29-20(16)13(12)2)11-28-24-18-10-15(30(26,27)23(3)4)6-8-17(18)21-22-24/h5-10H,11H2,1-4H3
- Stored Murcko scaffold
- n1nn(OCC2=C[CH]Oc3ccccc32)c4ccccc14
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.
- 3714862#38250
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 3717475