Molecule card · MolClass #22266

3899

3899: 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: 22266
InChIKey: GIBFSRBTDFHVKQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n4nc(C)cc4(C(=O)Nc2ccc(cn2)c3ccccc3S(N)(=O)=O)
Standard InChI: InChI=1S/C23H21N5O4S/c1-15-13-20(28(27-15)17-8-10-18(32-2)11-9-17)23(29)26-22-12-7-16(14-25-22)19-5-3-4-6-21(19)33(24,30)31/h3-14H,1-2H3,(H2,24,30,31)(H,25,26,29)
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
2778#21206
4350#22700

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.118; 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 · 3899