Molecule card · MolClass #19204

694

694: 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: 19204
InChIKey: UEHSPPUZTYSQIQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC5CCN(Cc4cc3c(N)nccc3s4)C5(=O)
Standard InChI: InChI=1S/C23H22N4O4S2/c1-31-16-4-2-14-3-5-18(11-15(14)10-16)33(29,30)26-20-7-9-27(23(20)28)13-17-12-19-21(32-17)6-8-25-22(19)24/h2-6,8,10-12,20,26H,7,9,13H2,1H3,(H2,24,25)
Stored Murcko scaffold: n1ccc2sc(cc2c1)CN3[CH]C(NSc4ccc5ccccc5c4)CC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.815; 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 · 694