Molecule card · MolClass #20497

2026

2026: 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: 20497
InChIKey: OOIFAGMEONPDRY-UHFFFAOYSA-N
Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)NN3C=CC(C)=C(CC(=O)NCc2nccc(C)c2(F))C3(=O)
Standard InChI: InChI=1S/C24H27FN4O4S/c1-4-5-18-6-8-19(9-7-18)34(32,33)28-29-13-11-16(2)20(24(29)31)14-22(30)27-15-21-23(25)17(3)10-12-26-21/h6-13,28H,4-5,14-15H2,1-3H3,(H,27,30)
Stored Murcko scaffold: n1ccccc1CN[CH]CC2=CC=CN([CH]2)NSc3ccccc3

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.

2022#20493
3152#21570

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: 116.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 486.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.601; 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 · 2026