Molecule card · MolClass #20722

2270

2270: 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: 20722
InChIKey: CDIHUEPCASFEOL-NRFANRHFSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(Cc2ccc(C(=N)N)s2)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C24H28N4O3S2/c1-28(18-8-4-5-9-18)24(29)21(15-19-11-13-22(32-19)23(25)26)27-33(30,31)20-12-10-16-6-2-3-7-17(16)14-20/h2-3,6-7,10-14,18,21,27H,4-5,8-9,15H2,1H3,(H3,25,26)/t21-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)Cc3sccc3)C4CCCC4

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.

431#18944
2258#20710

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 152.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.978; 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 · 2270