Molecule card · MolClass #22348

3983

3983: 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: 22348
InChIKey: KUPOJJBTUCGDJK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(O)c(c1)Oc2cc(cc(n2)Oc3cccc(c3)n4ccnc4)C(=O)O
Standard InChI: InChI=1S/C22H17N5O5/c23-21(24)13-4-5-17(28)18(8-13)32-20-10-14(22(29)30)9-19(26-20)31-16-3-1-2-15(11-16)27-7-6-25-12-27/h1-12,28H,(H3,23,24)(H,29,30)
Stored Murcko scaffold: n1ccn(c1)-c2cccc(Oc3nc(Oc4ccccc4)ccc3)c2

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.

666#19176
2411#20859
4962#23282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.549; 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 · 3983