Structure of molecule 19413

Molecule card · MolClass #19413

921

921: 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
19413
InChIKey
CDJBWPMAVJSWPS-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c2ccc3cc(cc(C1CCOC1)c3(c2))C(=O)Nc4ccccc4
Standard InChI
InChI=1S/C22H21N3O2/c23-21(24)15-7-6-14-10-17(22(26)25-18-4-2-1-3-5-18)12-20(19(14)11-15)16-8-9-27-13-16/h1-7,10-12,16H,8-9,13H2,(H3,23,24)(H,25,26)
Stored Murcko scaffold
O1CCC(c2cc([CH]Nc3ccccc3)cc4ccccc42)C1

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
88.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.422 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.753
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 · 921