Molecule card · MolClass #42593

22414197

22414197: 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: 22414197Mitochondrial Fusion · compound_name
MolClass ID: 42593
InChIKey: UNEWENNRRZRDSP-UHFFFAOYSA-N
Canonical SMILES: Cc2ccn(CC(=O)N1N=C(CC1(O)(C(F)F))C(F)F)n2
Standard InChI: InChI=1S/C11H12F4N4O2/c1-6-2-3-18(16-6)5-8(20)19-11(21,10(14)15)4-7(17-19)9(12)13/h2-3,9-10,21H,4-5H2,1H3
Stored Murcko scaffold: n1cccn1C[CH]N2N=CCC2

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.

14719265#25973
22414181#35879
22412635#36523
14727528#37847
14728186#39243
22412536#39735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.233 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.672; 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 · 22414197