Molecule card · MolClass #19122

612

612: 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: 19122
InChIKey: CGKDNHKMKYUGJQ-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c1cccc(c1)Oc3nc(nc2OCC(=O)Nc23)Oc4cc(ccc4(O))C(=N)N
Standard InChI: InChI=1S/C22H20N6O6/c1-28(2)21(31)12-4-3-5-13(8-12)33-20-17-19(32-10-16(30)25-17)26-22(27-20)34-15-9-11(18(23)24)6-7-14(15)29/h3-9,29H,10H2,1-2H3,(H3,23,24)(H,25,30)
Stored Murcko scaffold: n1c(nc2OC[CH]Nc2c1Oc3ccccc3)Oc4ccccc4

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: 9; 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: 172.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.989; 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 · 612