Molecule card · MolClass #21851

3451

3451: 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: 21851
InChIKey: JFPVVWMDZGPJTA-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c3ccccc3(c2ccc(CCNS(=O)(=O)c1cc(ccc1(O))C(=N)N)c(c2)OCC(=O)O)
Standard InChI: InChI=1S/C24H25N3O8S2/c1-36(31,32)21-5-3-2-4-18(21)16-7-6-15(20(12-16)35-14-23(29)30)10-11-27-37(33,34)22-13-17(24(25)26)8-9-19(22)28/h2-9,12-13,27-28H,10-11,14H2,1H3,(H3,25,26)(H,29,30)
Stored Murcko scaffold: S(NCCc1ccc(cc1)-c2ccccc2)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.

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 213.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.988; 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 · 3451