Molecule card · MolClass #20303

1829

1829: 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: 20303
InChIKey: HEZXZGJJNMPIJM-UHFFFAOYSA-N
Canonical SMILES: CSc1c(cc(C(=N)N)s1)S(=O)(=O)c4cc3ncn(Cc2cc(F)ccc2(F))c3c(c4)Br
Standard InChI: InChI=1S/C20H15BrF2N4O2S3/c1-30-20-17(7-16(31-20)19(24)25)32(28,29)12-5-13(21)18-15(6-12)26-9-27(18)8-10-4-11(22)2-3-14(10)23/h2-7,9H,8H2,1H3,(H3,24,25)
Stored Murcko scaffold: n1cn(c2ccc(Sc3cscc3)cc12)Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.419; 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 · 1829