Structure of molecule 21468

Molecule card · MolClass #21468

3049

3049: 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
21468
InChIKey
XNELIBGPKZNEOG-UHFFFAOYSA-N
Canonical SMILES
O=C(CCCl)Nc1ccc2C(=O)NC(=O)C(=O)c2(c1)
Standard InChI
InChI=1S/C12H9ClN2O4/c13-4-3-9(16)14-6-1-2-7-8(5-6)10(17)12(19)15-11(7)18/h1-2,5H,3-4H2,(H,14,16)(H,15,18,19)
Stored Murcko scaffold
c1ccc2[CH]N[CH][CH]c2c1

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
92.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.664 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.884
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 · 3049