Molecule card · MolClass #47493

17507044

17507044: 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: 17507044Mitochondrial Fusion · compound_name
MolClass ID: 47493
InChIKey: ZHVYRZORCHSHKT-XDHOZWIPSA-N
Canonical SMILES: CC(C)(CCC#N)C=NNC(=O)CSCc1ccccc1Cl
Standard InChI: InChI=1S/C16H20ClN3OS/c1-16(2,8-5-9-18)12-19-20-15(21)11-22-10-13-6-3-4-7-14(13)17/h3-4,6-7,12H,5,8,10-11H2,1-2H3,(H,20,21)/b19-12+
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 90.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.801; 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 · 17507044