Molecule card · MolClass #21454

3035

3035: 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: 21454
InChIKey: TXJBVOWBNXLNJY-UHFFFAOYSA-N
Canonical SMILES: Cc3ccnc(CNC(=O)Cc2c(C)ccc(NCS(=O)(=O)c1cccc(c1)Cl)c2(O))c3(F)
Standard InChI: InChI=1S/C23H23ClFN3O4S/c1-14-6-7-19(28-13-33(31,32)17-5-3-4-16(24)10-17)23(30)18(14)11-21(29)27-12-20-22(25)15(2)8-9-26-20/h3-10,28,30H,11-13H2,1-2H3,(H,27,29)
Stored Murcko scaffold: n1ccccc1CN[CH]Cc2cccc(c2)NCSc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.965 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.811; 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 · 3035