Structure of molecule 19056

Molecule card · MolClass #19056

546

546: 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
19056
InChIKey
XETLZRJNMIQOSN-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)OCCNC(=O)c2ccc(cc2)C(=O)N3CCCC3
Standard InChI
InChI=1S/C21H24N4O3/c22-19(23)17-4-3-5-18(14-17)28-13-10-24-20(26)15-6-8-16(9-7-15)21(27)25-11-1-2-12-25/h3-9,14H,1-2,10-13H2,(H3,22,23)(H,24,26)
Stored Murcko scaffold
O(c1ccccc1)CCN[CH]c2ccc(cc2)[CH]N3CCCC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
108.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
380.441 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.817
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 · 546