Molecule card · MolClass #20562

2094

2094: 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: 20562
InChIKey: XWHWJTYHDNETAB-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=3CC(CNS(=O)(=O)c2ccccc2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C28H25ClN6O6S2/c29-22-12-10-18(14-23(22)30)24-15-28(41-35-24,17-33-43(39,40)20-6-2-1-3-7-20)27(36)34-26-13-11-19(16-32-26)21-8-4-5-9-25(21)42(31,37)38/h1-14,16,33H,15,17,30H2,(H2,31,37,38)(H,32,34,36)
Stored Murcko scaffold: N=1OC([CH]Nc2ncc(cc2)-c3ccccc3)(CNSc4ccccc4)CC1c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 641.121 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.226; 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 · 2094