Structure of molecule 52468

Molecule card · MolClass #52468

850982

850982: 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
850982Mitochondrial Fusion · compound_name
MolClass ID
52468
InChIKey
JHGJYJPWMJSJJX-UHFFFAOYSA-N
Canonical SMILES
COc4ccc(CCn3nnnc3(C(C(C)C)N1CCN(CC1)c2ncccn2))cc4(OC)
Standard InChI
InChI=1S/C23H32N8O2/c1-17(2)21(29-12-14-30(15-13-29)23-24-9-5-10-25-23)22-26-27-28-31(22)11-8-18-6-7-19(32-3)20(16-18)33-4/h5-7,9-10,16-17,21H,8,11-15H2,1-4H3
Stored Murcko scaffold
n1nc(n(n1)CCc2ccccc2)CN3CCN(c4ncccn4)CC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
94.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
452.553 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.948
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 · 850982