Molecule card · MolClass #23081

4750

4750: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23081
InChIKey: VACRFYDEAFTWGB-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NS(=O)(=O)c1ccc(cc1)Cl)c(O)c3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C23H23ClN4O4S/c1-14-2-11-20(28-33(31,32)18-9-7-17(24)8-10-18)22(30)19(14)12-21(29)27-13-15-3-5-16(6-4-15)23(25)26/h2-11,28,30H,12-13H2,1H3,(H3,25,26)(H,27,29)
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
3599#21993
3615#22008
3666#22057
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: 486.973 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.334; 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 · 4750