Molecule card · MolClass #20947

2506

2506: 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: 20947
InChIKey: JBYXSVSUVQZKEO-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CN(c1cccc(c1)C(=N)N)S(=O)(=O)CCc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C26H30N4O6S2/c1-18(2)36-25(31)17-30(22-7-5-6-21(16-22)26(27)28)37(32,33)15-14-19-10-12-20(13-11-19)23-8-3-4-9-24(23)38(29,34)35/h3-13,16,18H,14-15,17H2,1-2H3,(H3,27,28)(H2,29,34,35)
Stored Murcko scaffold: S(Nc1ccccc1)CCc2ccc(cc2)-c3ccccc3

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.

2593#21025
3988#22353

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.673 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.223; 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 · 2506