Molecule card · MolClass #21570

3152

3152: 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: 21570
InChIKey: SLDWMBUXVXPDJD-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnc(CNC(=O)CC2=C(C)C=CN(NS(=O)(=O)c1ccccc1S(C)(=O)=O)C2(=O))c3(F)
Standard InChI: InChI=1S/C22H23FN4O6S2/c1-14-9-11-27(26-35(32,33)19-7-5-4-6-18(19)34(3,30)31)22(29)16(14)12-20(28)25-13-17-21(23)15(2)8-10-24-17/h4-11,26H,12-13H2,1-3H3,(H,25,28)
Stored Murcko scaffold: n1ccccc1CN[CH]CC2=CC=CN([CH]2)NSc3ccccc3

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.

2022#20493
2026#20497

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 159.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.652; 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 · 3152