Molecule card · MolClass #22839

4497

4497: 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: 22839
InChIKey: NGCCYCZTUNKBJM-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2C=CN=C(NCC(F)(F)c1cccc[n+]1([O-]))C2(=O))NCc3cc(ccc3n4cncn4)Cl
Standard InChI: InChI=1S/C22H19ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h1-9,13-14H,10-12H2,(H,27,29)(H,28,34)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4cccc[nH+]4

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.

905#20087
901#20960
2584#21016

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.955; 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 · 4497