Structure of molecule 47271

Molecule card · MolClass #47271

14728417

14728417: 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
14728417Mitochondrial Fusion · compound_name
MolClass ID
47271
InChIKey
JUOJBNSPGXXVAB-JYRVWZFOSA-N
Canonical SMILES
CCOc2c(cc(C=C1C(C)=NN(CCC#N)C1(=O))cc2Br)OC
Standard InChI
InChI=1S/C17H18BrN3O3/c1-4-24-16-14(18)9-12(10-15(16)23-3)8-13-11(2)20-21(17(13)22)7-5-6-19/h8-10H,4-5,7H2,1-3H3/b13-8-
Stored Murcko scaffold
[N]1N=CC([CH]1)=Cc2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
74.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.247 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.671
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 · 14728417