Molecule card · MolClass #21958

3559

3559: 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: 21958
InChIKey: PTRLVEITTQSZID-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NS(=O)(=O)c1ccccc1)c(O)c3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C23H24N4O4S/c1-15-7-12-20(27-32(30,31)18-5-3-2-4-6-18)22(29)19(15)13-21(28)26-14-16-8-10-17(11-9-16)23(24)25/h2-12,27,29H,13-14H2,1H3,(H3,24,25)(H,26,28)
Stored Murcko scaffold: S(Nc1cccc(c1)C[CH]NCc2ccccc2)c3ccccc3

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.

3565#21964
3570#21966
3588#21982
3599#21993
3615#22008
3666#22057
4750#23081
4756#23086

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.712; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3559