Molecule card · MolClass #44685

17503726

17503726: 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: 17503726Mitochondrial Fusion · compound_name
MolClass ID: 44685
InChIKey: YUSYZMOUGDECMP-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(NC3c2cccc1cccc(c12)C3Sc4ncccn4)c5ccc(cc5)Cl
Standard InChI: InChI=1S/C22H16ClN3O2S2/c23-15-8-10-16(11-9-15)30(27,28)26-20-17-6-1-4-14-5-2-7-18(19(14)17)21(20)29-22-24-12-3-13-25-22/h1-13,20-21,26H
Stored Murcko scaffold: n1cccnc1SC2c3cccc4cccc(c43)C2NSc5ccccc5

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.

17508000#43151
22411353#43690
17506015#43795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.967 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.215; 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 · 17503726