Molecule card · MolClass #21237

2809

2809: 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: 21237
InChIKey: XGQXZQMZRZTGMF-UHFFFAOYSA-N
Canonical SMILES: O=C(CCNC(=O)OCc1ccccc1)OCN3C(=O)c2ccccc2S3(=O)(=O)
Standard InChI: InChI=1S/C19H18N2O7S/c22-17(10-11-20-19(24)27-12-14-6-2-1-3-7-14)28-13-21-18(23)15-8-4-5-9-16(15)29(21,25)26/h1-9H,10-13H2,(H,20,24)
Stored Murcko scaffold: O([CH]NCC[CH]OCN1Sc2ccccc2[CH]1)Cc3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.973; 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 · 2809