Molecule card · MolClass #41371

22402082

22402082: 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: 22402082Mitochondrial Fusion · compound_name
MolClass ID: 41371
InChIKey: JSCFSSXRGZMLJQ-UHFFFAOYSA-N
Canonical SMILES: OCCNc2c3ccccc3(nc1c(F)c(F)c(F)c(F)c12)
Standard InChI: InChI=1S/C15H10F4N2O/c16-10-9-14(20-5-6-22)7-3-1-2-4-8(7)21-15(9)13(19)12(18)11(10)17/h1-4,22H,5-6H2,(H,20,21)
Stored Murcko scaffold: n1c2ccccc2cc3ccccc13

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.061; 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 · 22402082