Molecule card · MolClass #39723

859245

859245: 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: 859245Mitochondrial Fusion · compound_name
MolClass ID: 39723
InChIKey: QAYZZIOKQQPPEG-UHFFFAOYSA-N
Canonical SMILES: CCn2c(C)nc1cc(ccc12)S(=O)(=O)C(F)(F)C(F)C(F)(F)F
Standard InChI: InChI=1S/C13H12F6N2O2S/c1-3-21-7(2)20-9-6-8(4-5-10(9)21)24(22,23)13(18,19)11(14)12(15,16)17/h4-6,11H,3H2,1-2H3
Stored Murcko scaffold: n1c[nH]c2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.186; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 859245