Molecule card · MolClass #41436

14730051

14730051: 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: 14730051Mitochondrial Fusion · compound_name
MolClass ID: 41436
InChIKey: XSLYZNNPNYMZND-UHFFFAOYSA-N
Canonical SMILES: CN2c3ccsc3(C(O)=C(C(Nc1ccc(F)c(c1)Cl)=S)S2(=O)(=O))
Standard InChI: InChI=1S/C14H10ClFN2O3S3/c1-18-10-4-5-23-12(10)11(19)13(24(18,20)21)14(22)17-7-2-3-9(16)8(15)6-7/h2-6,19H,1H3,(H,17,22)
Stored Murcko scaffold: s1ccc2NSC([CH]Nc3ccccc3)=Cc12

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.

1418197#17803
14733246#40507

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.891 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.002; 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 · 14730051