Structure of molecule 44840

Molecule card · MolClass #44840

24800119

24800119: 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
24800119Mitochondrial Fusion · compound_name
MolClass ID
44840
InChIKey
NKPUJYLKZOBHJW-CALCHBBNSA-N
Canonical SMILES
Cc4cc(C)n(CCNCc2c(nc1ccc(cn12)Cl)C(=O)N3CC(C)OC(C)C3)n4
Standard InChI
InChI=1S/C22H29ClN6O2/c1-14-9-15(2)29(26-14)8-7-24-10-19-21(25-20-6-5-18(23)13-28(19)20)22(30)27-11-16(3)31-17(4)12-27/h5-6,9,13,16-17,24H,7-8,10-12H2,1-4H3/t16-,17+
Stored Murcko scaffold
n1cccn1CCNCc2c(nc3ccccn32)[CH]N4CCOCC4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
76.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.958 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.027
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 24800119