Molecule card · MolClass #20032

1553

1553: 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: 20032
InChIKey: BWUYRIOKOVJIHN-QFIPXVFZSA-N
Canonical SMILES: CC(C)NC(=O)C(Cc1ccc(CN)cc1)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C23H27N3O3S/c1-16(2)25-23(27)22(13-17-7-9-18(15-24)10-8-17)26-30(28,29)21-12-11-19-5-3-4-6-20(19)14-21/h3-12,14,16,22,26H,13,15,24H2,1-2H3,(H,25,27)/t22-/m0/s1
Stored Murcko scaffold: S(NCCc1ccccc1)c2ccc3ccccc3c2

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.

39#18626
1509#19996
4090#22449
4884#23208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 109.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.285; 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 · 1553