Molecule card · MolClass #20879

2431

2431: 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: 20879
InChIKey: KDDSLUYCOZXRQI-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(O)c(c1)Oc2cc(cc(n2)Oc3cccc(c3)C4=NCCN4)C(=O)O
Standard InChI: InChI=1S/C22H19N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-5,8-11,28H,6-7H2,(H3,23,24)(H,25,26)(H,29,30)
Stored Murcko scaffold: n1c(Oc2ccccc2)cccc1Oc3cccc(c3)C4=NCCN4

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.

620#19130
706#19216
732#19242
4333#22683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.404; 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 · 2431