Structure of molecule 47645

Molecule card · MolClass #47645

24800270

24800270: 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
24800270Mitochondrial Fusion · compound_name
MolClass ID
47645
InChIKey
JBMQNNFYQZYVCA-UHFFFAOYSA-N
Canonical SMILES
COCC1CCN(C1)Cc3cn(C)nc3(c2cccc(c2)Cl)
Standard InChI
InChI=1S/C17H22ClN3O/c1-20-10-15(11-21-7-6-13(9-21)12-22-2)17(19-20)14-4-3-5-16(18)8-14/h3-5,8,10,13H,6-7,9,11-12H2,1-2H3
Stored Murcko scaffold
n1[nH]cc(c1-c2ccccc2)CN3CCCC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
30.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.83 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.973
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 · 24800270