Structure of molecule 23252

Molecule card · MolClass #23252

4930

4930: 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
23252
InChIKey
KAXIWCWRYDCUJX-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)n4nc(cc4(C(=O)Cc2ccc(cc2(F))N3C=CC=CC3(=O)))C(F)(F)F
Standard InChI
InChI=1S/C24H17F4N3O3/c1-34-18-9-7-16(8-10-18)31-20(14-22(29-31)24(26,27)28)21(32)12-15-5-6-17(13-19(15)25)30-11-3-2-4-23(30)33/h2-11,13-14H,12H2,1H3
Stored Murcko scaffold
n1ccc([CH]Cc2ccc(cc2)N3C=CC=C[CH]3)n1-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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
64.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.405 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.111
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 · 4930