Molecule card · MolClass #20703

2251

2251: 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: 20703
InChIKey: PAUQKVKGXNIALN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))S(=O)(=O)NN(Cc3ccc(cc3)C(=N)N)C(=O)N4CCC(C)CC4
Standard InChI: InChI=1S/C26H31N5O4S/c1-18-11-13-30(14-12-18)26(32)31(17-19-3-5-20(6-4-19)25(27)28)29-36(33,34)24-10-8-21-15-23(35-2)9-7-22(21)16-24/h3-10,15-16,18,29H,11-14,17H2,1-2H3,(H3,27,28)
Stored Murcko scaffold: S(NN([CH]N1CCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

252#18768
264#18779
275#18790
282#18797
285#18800
288#18803
303#18817
349#18862
3746#22128
4450#22795
4794#23122

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.682; 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 · 2251