Structure of molecule 22876

Molecule card · MolClass #22876

4534

4534: 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
22876
InChIKey
JWWNVSKOMHOUCH-UHFFFAOYSA-N
Canonical SMILES
CC3=CN=C(NCC(F)(F)c1ccccn1)C(=O)N3(CC(=O)NCc2ccccn2)
Standard InChI
InChI=1S/C20H20F2N6O2/c1-14-10-26-18(27-13-20(21,22)16-7-3-5-9-24-16)19(30)28(14)12-17(29)25-11-15-6-2-4-8-23-15/h2-10H,11-13H2,1H3,(H,25,29)(H,26,27)
Stored Murcko scaffold
N=1C=CN([CH]C1NCCc2ncccc2)C[CH]NCc3ncccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
99.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.557
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 · 4534