Structure of molecule 37798

Molecule card · MolClass #37798

17513949

17513949: 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
17513949Mitochondrial Fusion · compound_name
MolClass ID
37798
InChIKey
VNHOAXODGGNDHC-UHFFFAOYSA-N
Canonical SMILES
O=C(C[n+]3cc(c1ccc(F)cc1)n2CCCc23)OCc4ccccc4
Standard InChI
InChI=1S/C21H20FN2O2/c22-18-10-8-17(9-11-18)19-13-23(20-7-4-12-24(19)20)14-21(25)26-15-16-5-2-1-3-6-16/h1-3,5-6,8-11,13H,4,7,12,14-15H2/q+1
Stored Murcko scaffold
O([CH]C[n+]1cc(-c2ccccc2)n3c1CCC3)Cc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
35.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
351.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.619
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 · 17513949