Molecule card · MolClass #21206

2778

2778: 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: 21206
InChIKey: OBSWDYLRJXHFOL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)n4nc(cc4(C(=O)Nc2ccc(cn2)c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
Stored Murcko scaffold: n1cc(ccc1N[CH]c2ccnn2-c3ccccc3)-c4ccccc4

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.

1438#19926
3899#22266
4350#22700

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.512; 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 · 2778