Molecule card · MolClass #22604

4252

4252: 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: 22604
InChIKey: JHWOURGIDUVUSO-BKHHGCLFSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C=C3CCCC(=Cc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C22H22N4O/c23-21(24)16-8-4-14(5-9-16)12-18-2-1-3-19(20(18)27)13-15-6-10-17(11-7-15)22(25)26/h4-13H,1-3H2,(H3,23,24)(H3,25,26)/b18-12-,19-13-
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CCC2

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.

1914225#12646
1395#19884
1399#19888
1400#19889
1412#19901
1421#19910
2797#21225
5006#23323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.721; 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 · 4252