Molecule card · MolClass #19216

706

706: 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: 19216
InChIKey: DKSXNOFSIREOJY-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CN=C(N1)c2cccc(c2)Oc3cc(cc(n3)Oc4cc(ccc4(O))C(=N)N)C(=O)O)
Standard InChI: InChI=1S/C24H23N5O5/c1-24(2)12-27-22(29-24)14-4-3-5-16(8-14)33-19-10-15(23(31)32)11-20(28-19)34-18-9-13(21(25)26)6-7-17(18)30/h3-11,30H,12H2,1-2H3,(H3,25,26)(H,27,29)(H,31,32)
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
732#19242
2431#20879
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: 461.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.281; 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 · 706