Molecule card · MolClass #20291

1817

1817: 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: 20291
InChIKey: NGYGGBLAVBSGBJ-UHFFFAOYSA-N
Canonical SMILES: O=C1NC(=O)c2cc(ccc2(C1(=O)))NC(=O)c3ccc(cc3)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H9N3O6/c20-13-11-6-3-9(7-12(11)15(22)18-16(13)23)17-14(21)8-1-4-10(5-2-8)19(24)25/h1-7H,(H,17,21)(H,18,22,23)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc3[CH][CH]N[CH]c3c2

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.

No other molecules currently have this stored scaffold.

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: 135.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.26 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.898; 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 · 1817