Molecule card · MolClass #19996

1509

1509: 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: 19996
InChIKey: PBLPUDJCDQGVPM-QHCPKHFHSA-N
Canonical SMILES: CC(C)N(C)C(=O)C(Cc1ccc(CN)cc1)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C24H29N3O3S/c1-17(2)27(3)24(28)23(14-18-8-10-19(16-25)11-9-18)26-31(29,30)22-13-12-20-6-4-5-7-21(20)15-22/h4-13,15,17,23,26H,14,16,25H2,1-3H3/t23-/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
1553#20032
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.427; 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 · 1509