Molecule card · MolClass #21025

2593

2593: 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: 21025
InChIKey: RSZOOFAPNKMEGH-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(c1cccc(c1)C(=N)N)S(=O)(=O)CCc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C24H26N4O6S2/c1-34-23(29)16-28(20-6-4-5-19(15-20)24(25)26)35(30,31)14-13-17-9-11-18(12-10-17)21-7-2-3-8-22(21)36(27,32)33/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,32,33)
Stored Murcko scaffold: S(Nc1ccccc1)CCc2ccc(cc2)-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.

2506#20947
3988#22353

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.62 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.34; 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 · 2593