Structure of molecule 20231

Molecule card · MolClass #20231

1757

1757: 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
20231
InChIKey
WWBJHXZBZMDWQP-UHFFFAOYSA-N
Canonical SMILES
Nc3ccc(c(CC(=O)NCc1cc(ccc1n2cnnn2)Cl)[n+]3([O-]))Cl
Standard InChI
InChI=1S/C15H13Cl2N7O2/c16-10-1-3-12(23-8-20-21-22-23)9(5-10)7-19-15(25)6-13-11(17)2-4-14(18)24(13)26/h1-5,8H,6-7,18H2,(H,19,25)
Stored Murcko scaffold
n1ncn(n1)-c2ccccc2CN[CH]Cc3cccc[nH+]3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
125.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.216 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.689
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 · 1757