Molecule card · MolClass #22715

4366

4366: 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: 22715
InChIKey: SCUUXVLFVPNWAQ-SXOMAYOGSA-N
Canonical SMILES: CON(C(=O)C(CCc1cccc[n+]1([O-]))NS(=O)(=O)Cc2ccccc2)C(CCC(=O)O)C(=O)NCc3cc(ccc3(CN))Cl
Standard InChI: InChI=1S/C30H36ClN5O8S/c1-44-36(27(14-15-28(37)38)29(39)33-19-23-17-24(31)11-10-22(23)18-32)30(40)26(13-12-25-9-5-6-16-35(25)41)34-45(42,43)20-21-7-3-2-4-8-21/h2-11,16-17,26-27,34H,12-15,18-20,32H2,1H3,(H,33,39)(H,37,38)/t26-,27+/m1/s1
Stored Murcko scaffold: [N]([CH]C(NSCc1ccccc1)CCc2cccc[nH+]2)C[CH]NCc3ccccc3

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.

No other molecules currently have this stored scaffold.

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: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 662.156 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.444; 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 · 4366