Molecule card · MolClass #22242

3873

3873: 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: 22242
InChIKey: MPLIEAQNAITCJH-UHFFFAOYSA-N
Canonical SMILES: Cn1nnc(n1)c4ccccc4(CNC(=O)CN2C(=O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3)
Standard InChI: InChI=1S/C22H20ClF2N9O2/c1-33-31-19(30-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-20(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)
Stored Murcko scaffold: n1nc(n[nH]1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4ncccc4

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.

863#19368

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.372; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3873