Structure of molecule 20875

Molecule card · MolClass #20875

2427

2427: 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
20875
InChIKey
ANYDGTKZBSTRJJ-UHFFFAOYSA-N
Canonical SMILES
Cn4ccnc4(c1cccc(c1)Oc2cc(cc(n2)Oc3cc(ccc3(O))C(=N)N)C(=O)O)
Standard InChI
InChI=1S/C23H19N5O5/c1-28-8-7-26-22(28)14-3-2-4-16(9-14)32-19-11-15(23(30)31)12-20(27-19)33-18-10-13(21(24)25)5-6-17(18)29/h2-12,29H,1H3,(H3,24,25)(H,30,31)
Stored Murcko scaffold
n1cc[nH]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.

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 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.428 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.936
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 2427