Molecule card · MolClass #22053

3662

3662: 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: 22053
InChIKey: XQOUFZUYEFZUSH-UHFFFAOYSA-N
Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)NN3C=CC(C)=C(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C24H27N5O5S/c1-15-4-9-21(20(12-15)34-3)35(32,33)28-29-11-10-16(2)19(24(29)31)13-22(30)27-14-17-5-7-18(8-6-17)23(25)26/h4-12,28H,13-14H2,1-3H3,(H3,25,26)(H,27,30)
Stored Murcko scaffold: S(NN1C=CC=C([CH]1)C[CH]NCc2ccccc2)c3ccccc3

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.

3560#21959
3562#21961
3579#21974
3652#22044
3661#22052
5064#23380

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.869; 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 · 3662