Structure of molecule 20243

Molecule card · MolClass #20243

1769

1769: 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
20243
InChIKey
JBCPIHCEMGFHQE-UHFFFAOYSA-N
Canonical SMILES
NCc2ccc(cc2(CNC(=O)Cc1c(C#N)ccc(N)[n+]1([O-])))Cl
Standard InChI
InChI=1S/C16H16ClN5O2/c17-13-3-1-10(7-18)12(5-13)9-21-16(23)6-14-11(8-19)2-4-15(20)22(14)24/h1-5H,6-7,9,18,20H2,(H,21,23)
Stored Murcko scaffold
c1ccc(cc1)CN[CH]Cc2cccc[nH+]2

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
131.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.784 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.158
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 · 1769