Molecule card · MolClass #50161

22404695

22404695: 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: 22404695Mitochondrial Fusion · compound_name
MolClass ID: 50161
InChIKey: WXSZXQYXTUUIRO-UHFFFAOYSA-N
Canonical SMILES: O=C(NC(NC3C1CC2CC(C1)CC3(C2))=S)C56(CC4CC(CC(C4)C5)C6)
Standard InChI: InChI=1S/C22H32N2OS/c25-20(22-9-14-2-15(10-22)4-16(3-14)11-22)24-21(26)23-19-17-5-12-1-13(7-17)8-18(19)6-12/h12-19H,1-11H2,(H2,23,24,25,26)
Stored Murcko scaffold: [CH](N[CH]C12CC3CC(CC(C3)C1)C2)NC4C5CC6CC(C5)CC4C6

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.878; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22404695