Molecule card · MolClass #22719

4370

4370: 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: 22719
InChIKey: RXIWFKTYURFNOC-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)N1CCN(CC1)C(=O)C(N)Cc2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)20-7-5-19(6-8-20)15(21)13(16)10-11-3-2-4-12(9-11)14(17)18/h2-4,9,13H,5-8,10,16H2,1H3,(H3,17,18)
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCNCC2

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.

4245403#48709

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.434; 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 · 4370