Molecule card · MolClass #22973

4638

4638: 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: 22973
InChIKey: BTYUOAOPWXAIHG-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2C=CN=C(NCC(F)(F)c1ccccn1)C2(=O))NCc3ccccc3n4cnnn4
Standard InChI: InChI=1S/C21H19F2N9O2/c22-21(23,17-7-3-4-8-24-17)13-27-19-20(34)31(10-9-25-19)12-18(33)26-11-15-5-1-2-6-16(15)32-14-28-29-30-32/h1-10,14H,11-13H2,(H,25,27)(H,26,33)
Stored Murcko scaffold: n1ncn(n1)-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.

906#19402
922#19414
2462#20907

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: 467.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.238; 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 · 4638