Molecule card · MolClass #23166

4840

4840: 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: 23166
InChIKey: OKPYRSDAUVHFJI-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NCC2CCc3ncncc3(C2))
Standard InChI: InChI=1S/C24H27N5O4S/c1-17-7-9-22(28-34(32,33)15-18-5-3-2-4-6-18)24(31)29(17)14-23(30)26-12-19-8-10-21-20(11-19)13-25-16-27-21/h2-7,9,13,16,19,28H,8,10-12,14-15H2,1H3,(H,26,30)
Stored Murcko scaffold: n1cnc2c(c1)CC(CN[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)CC2

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.

2485#20926

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 129.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.569 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.976; 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 · 4840