Molecule card · MolClass #20287

1813

1813: 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: 20287
InChIKey: RZIOHTDLDUFVCW-UHFFFAOYSA-N
Canonical SMILES: OC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2(c1)
Standard InChI: InChI=1S/C13H10N2O6/c16-9(3-4-10(17)18)14-6-1-2-7-8(5-6)11(19)13(21)15-12(7)20/h1-2,5H,3-4H2,(H,14,16)(H,17,18)(H,15,20,21)
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.

1825#20299
3049#21468

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.229 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.341; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1813