Molecule card · MolClass #19375

872

872: 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: 19375
InChIKey: XMPKUEYZNYMSHN-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2C=CN=C(NCC(F)(F)c1ccccn1)C2(=O))NCc3ccccc3n4cncn4
Standard InChI: InChI=1S/C22H20F2N8O2/c23-22(24,18-7-3-4-8-26-18)13-29-20-21(34)31(10-9-27-20)12-19(33)28-11-16-5-1-2-6-17(16)32-15-25-14-30-32/h1-10,14-15H,11-13H2,(H,27,29)(H,28,33)
Stored Murcko scaffold: n1cnn(c1)-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.

898#19395
933#19422

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 117.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.768; 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 · 872