Molecule card · MolClass #46188

17409473

17409473: 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: 17409473Mitochondrial Fusion · compound_name
MolClass ID: 46188
InChIKey: KEDPXEFKLOKQNE-UHFFFAOYSA-N
Canonical SMILES: Cc1nnsc1Sc2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C10H7F3N2S2/c1-6-9(17-15-14-6)16-8-4-2-3-7(5-8)10(11,12)13/h2-5H,1H3
Stored Murcko scaffold: n1ncc(s1)Sc2ccccc2

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.

24822056#37199
24817121#40856
24818382#42036
24817466#49217

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.706; 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 · 17409473