Molecule card · MolClass #43151

17508000

17508000: 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: 17508000Mitochondrial Fusion · compound_name
MolClass ID: 43151
InChIKey: IAHBZRXMWQZCAL-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(NC3c2cccc1cccc(c12)C3Sc4ncccn4)c5ccccc5
Standard InChI: InChI=1S/C22H17N3O2S2/c26-29(27,16-9-2-1-3-10-16)25-20-17-11-4-7-15-8-5-12-18(19(15)17)21(20)28-22-23-13-6-14-24-22/h1-14,20-21,25H
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.

22411353#43690
17506015#43795
17503726#44685

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: 419.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.593; 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 · 17508000