Molecule card · MolClass #50026

22409548

22409548: 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: 22409548Mitochondrial Fusion · compound_name
MolClass ID: 50026
InChIKey: WLKIXCIDAIQLDG-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc(c(c1)S(=O)(=O)Nc2ccccc2Cl)Cl)c3cccs3
Standard InChI: InChI=1S/C17H12Cl2N2O3S2/c18-12-4-1-2-5-14(12)21-26(23,24)16-10-11(7-8-13(16)19)20-17(22)15-6-3-9-25-15/h1-10,21H,(H,20,22)
Stored Murcko scaffold: s1cccc1[CH]Nc2cccc(SNc3ccccc3)c2

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.

22410985#49958
22406172#50133

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.992; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22409548