Molecule card · MolClass #22093

3707

3707: 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: 22093
InChIKey: WSDPDXBHHQAFEA-JOCHJYFZSA-N
Canonical SMILES: Cc4ncc5CN(C1CCN(CC1)C(=O)C(O)CS(=O)(=O)c2ccc3cc(ccc3(c2))Cl)C(=O)n45
Standard InChI: InChI=1S/C24H25ClN4O5S/c1-15-26-12-20-13-28(24(32)29(15)20)19-6-8-27(9-7-19)23(31)22(30)14-35(33,34)21-5-3-16-10-18(25)4-2-17(16)11-21/h2-5,10-12,19,22,30H,6-9,13-14H2,1H3/t22-/m1/s1
Stored Murcko scaffold: n1cc2n(c1)[CH]N(C2)C3CCN([CH]CCSc4ccc5ccccc5c4)CC3

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.

3469#21868
3706#22092

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.999 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.456; 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 · 3707