Molecule card · MolClass #22851

4509

4509: 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: 22851
InChIKey: YDPGNSNIYNPWCK-UHFFFAOYSA-N
Canonical SMILES: CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NCc2ccccc2)
Standard InChI: InChI=1S/C22H23N3O4S/c1-17-12-13-20(24-30(28,29)16-19-10-6-3-7-11-19)22(27)25(17)15-21(26)23-14-18-8-4-2-5-9-18/h2-13,24H,14-16H2,1H3,(H,23,26)
Stored Murcko scaffold: S(NC1=CC=CN([CH]1)C[CH]NCc2ccccc2)Cc3ccccc3

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.

89#18608
86#18748
1021#19510
1022#19511
1028#19517
1034#19523
1052#19541
2318#20767
3238#21652
4160#22515
4224#22576
4950#23270

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.586; 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 · 4509