Molecule card · MolClass #20794

2346

2346: 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: 20794
InChIKey: LWBFCYRCARCLBC-UHFFFAOYSA-N
Canonical SMILES: Cn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)N(CCCC(=O)O)S(=O)(=O)c5cccc4cccnc45
Standard InChI: InChI=1S/C29H28N6O4S/c1-34-24-14-13-22(18-23(24)33-26(34)17-19-9-11-21(12-10-19)29(30)31)35(16-4-8-27(36)37)40(38,39)25-7-2-5-20-6-3-15-32-28(20)25/h2-3,5-7,9-15,18H,4,8,16-17H2,1H3,(H3,30,31)(H,36,37)
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.

3272#21685
4458#22802

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.253; 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 · 2346