Molecule card · MolClass #45995

24820390

24820390: 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: 24820390Mitochondrial Fusion · compound_name
MolClass ID: 45995
InChIKey: URRYYGDLCAUJOJ-UHFFFAOYSA-N
Canonical SMILES: FC(F)(F)c1cccc(c1)c2ccn3ncnc3(n2)
Standard InChI: InChI=1S/C12H7F3N4/c13-12(14,15)9-3-1-2-8(6-9)10-4-5-19-11(18-10)16-7-17-19/h1-7H
Stored Murcko scaffold: n1cnn2ccc(nc12)-c3ccccc3

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.

3124021#15381
1933651#16999
24818011#32261
14741074#33454
22411916#34839
24821799#38665
24820394#45769

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 264.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.636; 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 · 24820390