Molecule card · MolClass #45897

22405129

22405129: 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: 22405129Mitochondrial Fusion · compound_name
MolClass ID: 45897
InChIKey: JQTASZHXYGRTEI-UHFFFAOYSA-N
Canonical SMILES: Cn2cnc(c2(c1ccc(cc1)[N+](=O)[O-]))C(F)(F)F
Standard InChI: InChI=1S/C11H8F3N3O2/c1-16-6-15-10(11(12,13)14)9(16)7-2-4-8(5-3-7)17(18)19/h2-6H,1H3
Stored Murcko scaffold: n1c[nH]c(c1)-c2ccccc2

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.

111380-09-7#7030
14953-62-9#8252
24816926#32696
14727316#36465
848779#39109
853363#39216
24818336#39557
14744892#40325
3712852#40564
24817678#40801
22415918#41198
14727225#41649
24827473#42452
853640#44572
850894#46544
24804648#46562
24831993#47052

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 60.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.196 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.36; 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 · 22405129