Molecule card · MolClass #50102

22406331

22406331: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 22406331Mitochondrial Fusion · compound_name
MolClass ID: 50102
InChIKey: UZIUTJBYUHKEGE-UHFFFAOYSA-N
Canonical SMILES: NC(=O)COC(=O)c1ccc(c(c1)S(=O)(=O)N(Cc2ccccc2)c3ccc(cc3)Cl)Cl
Standard InChI: InChI=1S/C22H18Cl2N2O5S/c23-17-7-9-18(10-8-17)26(13-15-4-2-1-3-5-15)32(29,30)20-12-16(6-11-19(20)24)22(28)31-14-21(25)27/h1-12H,13-14H2,(H2,25,27)
Stored Murcko scaffold: S(c1ccccc1)N(c2ccccc2)Cc3ccccc3

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.

17512562#50433
17512524#50434
17504177#50722

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.822; 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 · 22406331