Molecule card · MolClass #19439

950

950: 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: 19439
InChIKey: PRAXHJCSNHARKS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C(Cc3cccc(c3)C(=N)N)NS(=O)(=O)c4ccc5ccccc5(c4)
Standard InChI: InChI=1S/C31H33N5O5S2/c1-22-9-12-27(13-10-22)43(40,41)36-17-15-35(16-18-36)31(37)29(20-23-5-4-8-26(19-23)30(32)33)34-42(38,39)28-14-11-24-6-2-3-7-25(24)21-28/h2-14,19,21,29,34H,15-18,20H2,1H3,(H3,32,33)
Stored Murcko scaffold: S(NC([CH]N1CCN(Sc2ccccc2)CC1)Cc3ccccc3)c4ccc5ccccc5c4

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.

2470#20913

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 619.758 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.159; 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 · 950