Molecule card · MolClass #45808

24784250

24784250: 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: 24784250Mitochondrial Fusion · compound_name
MolClass ID: 45808
InChIKey: XCASSFGMQIIKIX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(F)cc1S(=O)(=O)n3nnc2ccccc23
Standard InChI: InChI=1S/C13H10FN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3
Stored Murcko scaffold: n1nn(Sc2ccccc2)c3ccccc13

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.

1918577#13195
4246457#40474
4256772#40487
14730963#44340
17432629#45772
14734918#47259
7974314#47355
4265597#47543

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 82.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.127; 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 · 24784250