Molecule card · MolClass #20679

2222

2222: 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: 20679
InChIKey: WGSDGZJCHWLYNG-JWIMYKKASA-N
Canonical SMILES: CC4CNc1c(cccc1S(=O)(=O)NC(CCc2ccccc2)C(=O)N3CCC(CCO)CC3)C4
Standard InChI: InChI=1S/C27H37N3O4S/c1-20-18-23-8-5-9-25(26(23)28-19-20)35(33,34)29-24(11-10-21-6-3-2-4-7-21)27(32)30-15-12-22(13-16-30)14-17-31/h2-9,20,22,24,28-29,31H,10-19H2,1H3/t20?,24-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)CCc2ccccc2)c3cccc4c3NCCC4

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: 7; 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: 107.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.906; 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 · 2222