Molecule card · MolClass #19565

1076

1076: 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: 19565
InChIKey: APOUXRBLXHMFLL-NRFANRHFSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc(cc2)c3ccccn3)C4(=O)
Standard InChI: InChI=1S/C23H23N5O3S/c24-22(25)18-5-3-4-16(14-18)15-28-13-11-21(23(28)29)27-32(30,31)19-9-7-17(8-10-19)20-6-1-2-12-26-20/h1-10,12,14,21,27H,11,13,15H2,(H3,24,25)/t21-/m0/s1
Stored Murcko scaffold: n1ccccc1-c2ccc(SNC3[CH]N(Cc4ccccc4)CC3)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: 8; 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: 137.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.962; 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 · 1076