Molecule card · MolClass #20964

2523

2523: 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: 20964
InChIKey: ONSBFNASIDWXPA-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)c1cc(co1)c3cc(cc2ccc(cc23)C(=N)N)C(=O)Nc4cccc(c4)OC5CCCC5
Standard InChI: InChI=1S/C29H29N3O5S/c1-2-38(34,35)27-15-21(17-36-27)26-14-20(12-18-10-11-19(28(30)31)13-25(18)26)29(33)32-22-6-5-9-24(16-22)37-23-7-3-4-8-23/h5-6,9-17,23H,2-4,7-8H2,1H3,(H3,30,31)(H,32,33)
Stored Murcko scaffold: o1ccc(c1)-c2cc([CH]Nc3cccc(OC4CCCC4)c3)cc5ccccc52

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 143.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.625 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.477; 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 · 2523