Structure of molecule 39889

Molecule card · MolClass #39889

22404425

22404425: 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
22404425Mitochondrial Fusion · compound_name
MolClass ID
39889
InChIKey
VRBJMGMJPXCJSU-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)C[n+]2cccc(c2)c3ccccc3
Standard InChI
InChI=1S/C18H16N/c1-3-8-16(9-4-1)14-19-13-7-12-18(15-19)17-10-5-2-6-11-17/h1-13,15H,14H2/q+1
Stored Murcko scaffold
c1ccc(cc1)-c2ccc[n+](c2)Cc3ccccc3

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
3.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
246.327 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.88
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 · 22404425