Molecule card · MolClass #19670

1181

1181: 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: 19670
InChIKey: QREUPLNJQSRSCO-CGOBSMCZSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2cccnc2)OCCC=NN=C(N)N
Standard InChI: InChI=1S/C16H19N5O4S/c1-12-8-13(24-7-3-6-20-21-16(17)18)10-14(9-12)25-26(22,23)15-4-2-5-19-11-15/h2,4-6,8-11H,3,7H2,1H3,(H4,17,18,21)/b20-6+
Stored Murcko scaffold: n1cccc(SOc2ccccc2)c1

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: 7; 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: 150.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.452; 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 · 1181