Structure of molecule 22825

Molecule card · MolClass #22825

4481

4481: 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
22825
InChIKey
DOZWXXUWHDLZMJ-UHFFFAOYSA-N
Canonical SMILES
CN(C)C(=O)c1cccc(c1)Oc3nc2NCC(=O)Nc2c(n3)Oc4cc(ccc4(O))C(=N)N
Standard InChI
InChI=1S/C22H21N7O5/c1-29(2)21(32)12-4-3-5-13(8-12)33-22-27-19-17(26-16(31)10-25-19)20(28-22)34-15-9-11(18(23)24)6-7-14(15)30/h3-9,30H,10H2,1-2H3,(H3,23,24)(H,26,31)(H,25,27,28)
Stored Murcko scaffold
n1c(nc2NC[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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
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
175.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
463.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.149
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 · 4481