Structure of molecule 44268

Molecule card · MolClass #44268

22403371

22403371: 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
22403371Mitochondrial Fusion · compound_name
MolClass ID
44268
InChIKey
ARXFVVZIXFXAFC-IZZDOVSWSA-N
Canonical SMILES
Cc2no[n+]([O-])c2(COc1ccc(cc1)C=C(C#N)C(N)=O)
Standard InChI
InChI=1S/C14H12N4O4/c1-9-13(18(20)22-17-9)8-21-12-4-2-10(3-5-12)6-11(7-15)14(16)19/h2-6H,8H2,1H3,(H2,16,19)/b11-6+
Stored Murcko scaffold
n1o[nH+]c(c1)COc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
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
129.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
300.27 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.667
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 · 22403371