Structure of molecule 19147

Molecule card · MolClass #19147

637

637: 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
19147
InChIKey
XTFNPRDJTOXNCC-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)OCC(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI
InChI=1S/C21H20N4O4S/c22-21(23)15-4-3-5-17(12-15)29-13-20(26)25-16-10-8-14(9-11-16)18-6-1-2-7-19(18)30(24,27)28/h1-12H,13H2,(H3,22,23)(H,25,26)(H2,24,27,28)
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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
156.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
424.475 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.684
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 · 637