Molecule card · MolClass #21964

3565

3565: 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: 21964
InChIKey: WZJMSTTUKDJWPB-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NS(=O)(=O)c1cccc(c1)C(F)(F)F)c(O)c3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C24H23F3N4O4S/c1-14-5-10-20(31-36(34,35)18-4-2-3-17(11-18)24(25,26)27)22(33)19(14)12-21(32)30-13-15-6-8-16(9-7-15)23(28)29/h2-11,31,33H,12-13H2,1H3,(H3,28,29)(H,30,32)
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
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.637; 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 · 3565