Structure of molecule 41223

Molecule card · MolClass #41223

24800289

24800289: 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
24800289Mitochondrial Fusion · compound_name
MolClass ID
41223
InChIKey
KIYLCTKVRGYZBP-CALCHBBNSA-N
Canonical SMILES
CCN(CCn1cccn1)Cc3c(nc2ccc(cn23)Cl)C(=O)N4CC(C)OC(C)C4
Standard InChI
InChI=1S/C22H29ClN6O2/c1-4-26(10-11-28-9-5-8-24-28)15-19-21(25-20-7-6-18(23)14-29(19)20)22(30)27-12-16(2)31-17(3)13-27/h5-9,14,16-17H,4,10-13,15H2,1-3H3/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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
67.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.958 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.272
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 · 24800289