Molecule card · MolClass #22007

3614

3614: 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: 22007
InChIKey: ANXXKRLPOSOPIZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(c(c1)OC)S(=O)(=O)NN3C=CC(C)=C(CC(=O)NCc2ccc(N)nc2)C3(=O)
Standard InChI: InChI=1S/C22H25N5O6S/c1-14-8-9-27(26-34(30,31)19-6-5-16(32-2)10-18(19)33-3)22(29)17(14)11-21(28)25-13-15-4-7-20(23)24-12-15/h4-10,12,26H,11,13H2,1-3H3,(H2,23,24)(H,25,28)
Stored Murcko scaffold: n1cccc(c1)CN[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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.396; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3614