Molecule card · MolClass #19664

1175

1175: 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: 19664
InChIKey: JYTQOPBDCWNEBZ-YSURURNPSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c3cccc2ccccc23)OCCC=NN=C(N)N
Standard InChI: InChI=1S/C21H22N4O4S/c1-15-12-17(28-11-5-10-24-25-21(22)23)14-18(13-15)29-30(26,27)20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-10,12-14H,5,11H2,1H3,(H4,22,23,25)/b24-10+
Stored Murcko scaffold: O(Sc1cccc2ccccc12)c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.97; 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 · 1175