Structure of molecule 44923

Molecule card · MolClass #44923

24798922

24798922: 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
24798922Mitochondrial Fusion · compound_name
MolClass ID
44923
InChIKey
ZFOXCKBEMZWIBI-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(Cc2noc(CN(C)C1CC(C)(C)NC(C)(C)C1)n2)cc3(OC)
Standard InChI
InChI=1S/C22H34N4O3/c1-21(2)12-16(13-22(3,4)25-21)26(5)14-20-23-19(24-29-20)11-15-8-9-17(27-6)18(10-15)28-7/h8-10,16,25H,11-14H2,1-7H3
Stored Murcko scaffold
n1oc(nc1Cc2ccccc2)CNC3CCNCC3

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
3
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
72.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.531 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.2
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 · 24798922