Molecule card · MolClass #18983

470

470: 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: 18983
InChIKey: SYZUJYFPAVCVJF-UHFFFAOYSA-N
Canonical SMILES: Cn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)N(C)S(=O)(=O)c4ccccc4
Standard InChI: InChI=1S/C23H23N5O2S/c1-27-21-13-12-18(28(2)31(29,30)19-6-4-3-5-7-19)15-20(21)26-22(27)14-16-8-10-17(11-9-16)23(24)25/h3-13,15H,14H2,1-2H3,(H3,24,25)
Stored Murcko scaffold: n1c2cc(ccc2[nH]c1Cc3ccccc3)NSc4ccccc4

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.

426#18939
444#18957
2334#20783
4175#22529
4177#22531
4466#22810

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 113.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.252; 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 · 470