Structure of molecule 21992

Molecule card · MolClass #21992

3598

3598: 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
21992
InChIKey
XIZINJSTBMMWIV-UHFFFAOYSA-N
Canonical SMILES
Nc1cccc(c1)CN2CCC(CC2)COc3ccc4CCN(Cc4(c3))C(N)=N
Standard InChI
InChI=1S/C23H31N5O/c24-21-3-1-2-18(12-21)14-27-9-6-17(7-10-27)16-29-22-5-4-19-8-11-28(23(25)26)15-20(19)13-22/h1-5,12-13,17H,6-11,14-16,24H2,(H3,25,26)
Stored Murcko scaffold
O(c1ccc2c(c1)CNCC2)CC3CCN(Cc4ccccc4)CC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
91.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.526 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.455
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 · 3598