Molecule card · MolClass #21617

3202

3202: 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: 21617
InChIKey: AUMKTQJOSFGRPC-UHFFFAOYSA-N
Canonical SMILES: Cn3c(CCc1ccc(cc1)C(=N)N)nc2cc(ccc23)N(CC(=O)O)S(=O)(=O)c5cccc4cccnc45
Standard InChI: InChI=1S/C28H26N6O4S/c1-33-23-13-12-21(16-22(23)32-25(33)14-9-18-7-10-20(11-8-18)28(29)30)34(17-26(35)36)39(37,38)24-6-2-4-19-5-3-15-31-27(19)24/h2-8,10-13,15-16H,9,14,17H2,1H3,(H3,29,30)(H,35,36)
Stored Murcko scaffold: n1cccc2cccc(SNc3ccc4[nH]c(nc4c3)CCc5ccccc5)c12

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.74; 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 · 3202