Molecule card · MolClass #50035

22409089

22409089: 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: 22409089Mitochondrial Fusion · compound_name
MolClass ID: 50035
InChIKey: GUGKIDSKXKWITI-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc(ccc1Cl)S(=O)(=O)N2CCCCC2)c4ccccc4(NS(=O)(=O)c3ccc(F)cc3)
Standard InChI: InChI=1S/C24H23ClFN3O5S2/c25-21-13-12-19(36(33,34)29-14-4-1-5-15-29)16-23(21)27-24(30)20-6-2-3-7-22(20)28-35(31,32)18-10-8-17(26)9-11-18/h2-3,6-13,16,28H,1,4-5,14-15H2,(H,27,30)
Stored Murcko scaffold: S(Nc1ccccc1[CH]Nc2cccc(SN3CCCCC3)c2)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.041 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.85; 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 · 22409089