Structure of molecule 22609

Molecule card · MolClass #22609

4257

4257: 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
22609
InChIKey
UGCXSGLQUWHIBS-XMMPIXPASA-N
Canonical SMILES
NC(=N)c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccc(F)cc4
Standard InChI
InChI=1S/C28H27FN4O3/c29-23-11-9-19(10-12-23)25(34)20-13-15-33(16-14-20)28(36)24(18-5-2-1-3-6-18)32-27(35)22-8-4-7-21(17-22)26(30)31/h1-12,17,20,24H,13-16H2,(H3,30,31)(H,32,35)/t24-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC([CH]N2CCC([CH]c3ccccc3)CC2)c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
116.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
486.538 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.982
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 · 4257