Molecule card · MolClass #50433

17512562

17512562: 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: 17512562Mitochondrial Fusion · compound_name
MolClass ID: 50433
InChIKey: WYGJRMPJGHJBLM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)Cc1ccc(cc1)N(Cc2ccccc2(F))S(=O)(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C23H22FNO4S/c1-17-7-13-21(14-8-17)30(27,28)25(16-19-5-3-4-6-22(19)24)20-11-9-18(10-12-20)15-23(26)29-2/h3-14H,15-16H2,1-2H3
Stored Murcko scaffold: S(c1ccccc1)N(c2ccccc2)Cc3ccccc3

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.

22406331#50102
17512524#50434
17504177#50722

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.334; 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 · 17512562