Structure of molecule 22414

Molecule card · MolClass #22414

4054

4054: 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
22414
InChIKey
DIHLRABKSMIOAA-UHFFFAOYSA-N
Canonical SMILES
Cc3ccnc(CNC(=O)Cc2c(C)ccc(NS(=O)(=O)c1ccc(C)c(c1)Cl)c2(O))c3(F)
Standard InChI
InChI=1S/C23H23ClFN3O4S/c1-13-5-7-19(28-33(31,32)16-6-4-14(2)18(24)10-16)23(30)17(13)11-21(29)27-12-20-22(25)15(3)8-9-26-20/h4-10,28,30H,11-12H2,1-3H3,(H,27,29)
Stored Murcko scaffold
n1ccccc1CN[CH]Cc2cccc(c2)NSc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
116.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
491.965 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.174
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 · 4054