Structure of molecule 18865

Molecule card · MolClass #18865

352

352: 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
18865
InChIKey
JQKOBXUFZNFPJS-UHFFFAOYSA-N
Canonical SMILES
CCNC(=O)COc2ccc(cc2(CNC(=O)CN1C(C)=CC(=C(N)C1(=O))C(F)(F)F))Cl
Standard InChI
InChI=1S/C20H22ClF3N4O4/c1-3-26-17(30)10-32-15-5-4-13(21)7-12(15)8-27-16(29)9-28-11(2)6-14(20(22,23)24)18(25)19(28)31/h4-7H,3,8-10,25H2,1-2H3,(H,26,30)(H,27,29)
Stored Murcko scaffold
c1ccc(cc1)CN[CH]CN2C=CC=C[CH]2

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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
113.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
474.862 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.096
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 · 352