Molecule card · MolClass #23236

4914

4914: 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: 23236
InChIKey: MFKKOBLWAUMGNF-UHFFFAOYSA-N
Canonical SMILES: NCc3ccc(CCCNCCNS(=O)(=O)c2ccc1ccccc1c2Cl)cc3
Standard InChI: InChI=1S/C22H26ClN3O2S/c23-22-20-6-2-1-5-19(20)11-12-21(22)29(27,28)26-15-14-25-13-3-4-17-7-9-18(16-24)10-8-17/h1-2,5-12,25-26H,3-4,13-16,24H2
Stored Murcko scaffold: S(NCCNCCCc1ccccc1)c2ccc3ccccc3c2

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: 5; 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: 92.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.981 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.721; 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 · 4914