Molecule card · MolClass #48556

22413448

22413448: 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: 22413448Mitochondrial Fusion · compound_name
MolClass ID: 48556
InChIKey: GSFXSFLLWNKGBG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3NC(NC(O)(C3(C(=O)c2cccs2))C(F)(F)F)=S
Standard InChI: InChI=1S/C17H15F3N2O3S2/c1-25-10-6-4-9(5-7-10)13-12(14(23)11-3-2-8-27-11)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26)
Stored Murcko scaffold: s1cccc1[CH]C2CN[CH]NC2c3ccccc3

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.

3714673#41814
843710#45129
22412097#46578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.265; 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 · 22413448