Molecule card · MolClass #43017

4244426

4244426: 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: 4244426Mitochondrial Fusion · compound_name
MolClass ID: 43017
InChIKey: AAVZGVSVAPWVHJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CNC(=O)CN3C=Nc2c(nnn2(c1ccc(F)cc1))C3(=O)
Standard InChI: InChI=1S/C16H15FN6O4/c1-2-27-13(25)7-18-12(24)8-22-9-19-15-14(16(22)26)20-21-23(15)11-5-3-10(17)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,18,24)
Stored Murcko scaffold: n1nn(c2ncncc12)-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.

49676848#27297
49669983#28216
4241097#29703
24815958#37088
7970427#37845
24815955#37905
4250765#38544
4240956#39103
4246789#39433
4247314#40475
7971173#41492
4241749#41498
4242366#42990
4245271#45270
4247442#46875
4249063#48462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.329; 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 · 4244426