Molecule card · MolClass #19550

1061

1061: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19550
InChIKey: NPVHSOLYCMHBCC-SFHVURJKSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC4CCN(Cc3coc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C21H22N4O5S/c1-29-16-4-2-14-3-5-17(10-15(14)9-16)31(27,28)24-18-6-7-25(21(18)26)11-13-8-19(20(22)23)30-12-13/h2-5,8-10,12,18,24H,6-7,11H2,1H3,(H3,22,23)/t18-/m0/s1
Stored Murcko scaffold: o1ccc(c1)CN2[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: 2.021; 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 · 1061