Molecule card · MolClass #21829

3428

3428: 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: 21829
InChIKey: WKQPAVCHSFLNFO-HSZRJFAPSA-N
Canonical SMILES: CNC(=O)CCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)NC(=O)CCN
Standard InChI: InChI=1S/C28H38N8O6S/c1-32-24(37)8-9-26(39)35-12-14-36(15-13-35)28(40)23(17-19-4-2-5-20(16-19)27(30)31)34-43(41,42)22-7-3-6-21(18-22)33-25(38)10-11-29/h2-7,16,18,23,34H,8-15,17,29H2,1H3,(H3,30,31)(H,32,37)(H,33,38)/t23-/m1/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CC1

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.

955#19444
1857#20331
1859#20333
1862#20336
1873#20347
3044#21463
3053#21472
3544#21943
4577#22917
4690#23023

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 229.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 614.718 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.334; 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 · 3428