Molecule card · MolClass #22448

4089

4089: 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: 22448
InChIKey: OODSQNRIURIMMO-SFHVURJKSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC4CCN(Cc3ccc(o3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C21H22N4O5S/c1-29-15-4-2-13-3-6-17(11-14(13)10-15)31(27,28)24-18-8-9-25(21(18)26)12-16-5-7-19(30-16)20(22)23/h2-7,10-11,18,24H,8-9,12H2,1H3,(H3,22,23)/t18-/m0/s1
Stored Murcko scaffold: o1cccc1CN2[CH]C(NSc3ccc4ccccc4c3)CC2

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.076; 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 · 4089