Molecule card · MolClass #22078

3691

3691: 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: 22078
InChIKey: UCDXAUOEYGAFSO-UHFFFAOYSA-N
Canonical SMILES: CC=3CCN(NS(=O)(=O)c1ccc(cc1(F))Cl)C(=O)C=3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C22H23ClFN5O4S/c1-13-8-9-29(28-34(32,33)19-7-6-16(23)10-18(19)24)22(31)17(13)11-20(30)27-12-14-2-4-15(5-3-14)21(25)26/h2-7,10,28H,8-9,11-12H2,1H3,(H3,25,26)(H,27,30)
Stored Murcko scaffold: S(NN1[CH]C(=CCC1)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.

3676#22067
3681#22071
3689#22076
3693#22080
4757#23087
5071#23387

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.967 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.018; 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 · 3691