Molecule card · MolClass #22589

4237

4237: 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: 22589
InChIKey: QOLWOCSONNTNTB-IFRROFPPSA-N
Canonical SMILES: COc1ccccc1S(=O)(=O)Oc2cc(C)cc(c2)OCC=NN=C(N)N
Standard InChI: InChI=1S/C17H20N4O5S/c1-12-9-13(25-8-7-20-21-17(18)19)11-14(10-12)26-27(22,23)16-6-4-3-5-15(16)24-2/h3-7,9-11H,8H2,1-2H3,(H4,18,19,21)/b20-7+
Stored Murcko scaffold: O(Sc1ccccc1)c2ccccc2

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.

1020140#12574
239#18755
247#18763
250#18766
254#18770
260#18775
271#18786
240#18791
281#18796
1188#19677
1588#20062
1591#20065
2207#20666
2218#20676
2234#20689
2296#20746
2689#21118
2745#21173
3362#21767
3377#21780

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.461; 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 · 4237