Structure of molecule 47922

Molecule card · MolClass #47922

22407411

22407411: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22407411Mitochondrial Fusion · compound_name
MolClass ID
47922
InChIKey
ZSHUTLFAYZHHLT-UHFFFAOYSA-N
Canonical SMILES
C[n+]3ccccc3(N1CCN(CC1)c2ccccc2Cl)
Standard InChI
InChI=1S/C16H19ClN3/c1-18-9-5-4-8-16(18)20-12-10-19(11-13-20)15-7-3-2-6-14(15)17/h2-9H,10-13H2,1H3/q+1
Stored Murcko scaffold
c1ccc(cc1)N2CCN(c3cccc[nH+]3)CC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
10.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.796 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.021
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 · 22407411