Structure of molecule 50711

Molecule card · MolClass #50711

17504289

17504289: 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
17504289Mitochondrial Fusion · compound_name
MolClass ID
50711
InChIKey
PAEZYXGJYVZIDT-MTDXEUNCSA-N
Canonical SMILES
Cc1cc(ccc1(O))C(C)=NNc2cc(nc(n2)c3ccccc3)c4ccccc4
Standard InChI
InChI=1S/C25H22N4O/c1-17-15-21(13-14-23(17)30)18(2)28-29-24-16-22(19-9-5-3-6-10-19)26-25(27-24)20-11-7-4-8-12-20/h3-16,30H,1-2H3,(H,26,27,29)/b28-18+
Stored Murcko scaffold
N(=Cc1ccccc1)Nc2nc(nc(c2)-c3ccccc3)-c4ccccc4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
70.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.469 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.835
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 · 17504289