Structure of molecule 44551

Molecule card · MolClass #44551

22402563

22402563: 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
22402563Mitochondrial Fusion · compound_name
MolClass ID
44551
InChIKey
AZEHAONPFMBVGK-UHFFFAOYSA-N
Canonical SMILES
CCn2ncc(CNC(=O)C1(C)(CC1(Cl)Cl))c2(C)
Standard InChI
InChI=1S/C12H17Cl2N3O/c1-4-17-8(2)9(6-16-17)5-15-10(18)11(3)7-12(11,13)14/h6H,4-5,7H2,1-3H3,(H,15,18)
Stored Murcko scaffold
n1cc(c[nH]1)CN[CH]C2CC2

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
46.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.189 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.813
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 · 22402563