Structure of molecule 20734

Molecule card · MolClass #20734

2283

2283: 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

MolClass ID
20734
InChIKey
HJELDWCCYPFYNQ-UHFFFAOYSA-N
Canonical SMILES
c1ccc(cc1)COc2ccc(cc2)C[n+]3ccccc3
Standard InChI
InChI=1S/C19H18NO/c1-3-7-18(8-4-1)16-21-19-11-9-17(10-12-19)15-20-13-5-2-6-14-20/h1-14H,15-16H2/q+1
Stored Murcko scaffold
O(c1ccc(cc1)C[n+]2ccccc2)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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
13.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
276.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.565
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.

  • Thrombin Molecule Binding

    Dataset #14 · 2283