Structure of molecule 52465

Molecule card · MolClass #52465

850830

850830: 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
850830Mitochondrial Fusion · compound_name
MolClass ID
52465
InChIKey
OGUBPMJTJBZRDL-UHFFFAOYSA-N
Canonical SMILES
CCCCC(c2nnnn2(CC1CCCO1))N3CCN(CC3)c4cc(ccc4(C))Cl
Standard InChI
InChI=1S/C22H33ClN6O/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3
Stored Murcko scaffold
n1nc(n(n1)CC2OCCC2)CN3CCN(c4ccccc4)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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
59.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
432.991 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.125
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 · 850830