Structure of molecule 20851

Molecule card · MolClass #20851

2403

2403: 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
20851
InChIKey
NUHWZGMWIJFXIT-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1ccc(O)c(c1)OCC(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI
InChI=1S/C21H20N4O5S/c22-21(23)14-7-10-17(26)18(11-14)30-12-20(27)25-15-8-5-13(6-9-15)16-3-1-2-4-19(16)31(24,28)29/h1-11,26H,12H2,(H3,22,23)(H,25,27)(H2,24,28,29)
Stored Murcko scaffold
O(c1ccccc1)C[CH]Nc2ccc(cc2)-c3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
176.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
440.474 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.01
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 · 2403