Molecule card · MolClass #22062

3671

3671: 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: 22062
InChIKey: ODXUVRRNQXSLSK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(F))S(=O)(=O)Nc3ccc(C)c(CC(=O)NCc2ccc(N)nc2(C))c3(O)
Standard InChI: InChI=1S/C23H25FN4O4S/c1-13-5-8-20(28-33(31,32)17-7-4-14(2)19(24)10-17)23(30)18(13)11-22(29)26-12-16-6-9-21(25)27-15(16)3/h4-10,28,30H,11-12H2,1-3H3,(H2,25,27)(H,26,29)
Stored Murcko scaffold: n1cccc(c1)CN[CH]Cc2cccc(c2)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.

3651#22043
3675#22066

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.463; 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 · 3671