Molecule card · MolClass #22136

3758

3758: 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: 22136
InChIKey: CRFICMUDNBIMKL-UHFFFAOYSA-N
Canonical SMILES: COc3cc(CNc1ccc(cc1)C(=N)N)c(cc3(OCc2ccccc2))NS(C)(=O)=O
Standard InChI: InChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
Stored Murcko scaffold: O(c1ccc(cc1)CNc2ccccc2)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.

1694#20168
1777#20251
1786#20260

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.5; 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 · 3758