Molecule card · MolClass #22802

4458

4458: 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: 22802
InChIKey: SAMMRXPDTIIEMS-UHFFFAOYSA-N
Canonical SMILES: Cn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)N(CC(=O)O)S(=O)(=O)c5cccc4cccnc45
Standard InChI: InChI=1S/C27H24N6O4S/c1-32-22-12-11-20(15-21(22)31-24(32)14-17-7-9-19(10-8-17)27(28)29)33(16-25(34)35)38(36,37)23-6-2-4-18-5-3-13-30-26(18)23/h2-13,15H,14,16H2,1H3,(H3,28,29)(H,34,35)
Stored Murcko scaffold: n1cccc2cccc(SNc3ccc4[nH]c(nc4c3)Cc5ccccc5)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.

2346#20794
3272#21685

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.571; 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 · 4458