Molecule card · MolClass #21191

2763

2763: 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: 21191
InChIKey: CMCYVWKFRRVLKG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)n4nc(cc4(C(=O)Nc2ncc(cn2)c3ccccc3S(N)(=O)=O))C(F)(F)F
Standard InChI: InChI=1S/C22H17F3N8O3S/c23-22(24,25)18-9-16(33(32-18)14-5-3-4-12(8-14)19(26)27)20(34)31-21-29-10-13(11-30-21)15-6-1-2-7-17(15)37(28,35)36/h1-11H,(H3,26,27)(H2,28,35,36)(H,29,30,31,34)
Stored Murcko scaffold: n1cc(cnc1N[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.

3270#21683

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 191.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.471; 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 · 2763