Molecule card · MolClass #21993

3599

3599: 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: 21993
InChIKey: IWOZTYKZHSKMSJ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NS(=O)(=O)c1ccc(cc1(F))Cl)c(O)c3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C23H22ClFN4O4S/c1-13-2-8-19(29-34(32,33)20-9-7-16(24)10-18(20)25)22(31)17(13)11-21(30)28-12-14-3-5-15(6-4-14)23(26)27/h2-10,29,31H,11-12H2,1H3,(H3,26,27)(H,28,30)
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.

3559#21958
3565#21964
3570#21966
3588#21982
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: 504.963 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.495; 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 · 3599