Molecule card · MolClass #23286

4966

4966: 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: 23286
InChIKey: XGDZNKOSUZDLAP-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CN(CCOc1ccc(cc1)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C26H30N4O5S/c1-18(2)35-25(31)17-30(21-7-5-6-20(16-21)26(27)28)14-15-34-22-12-10-19(11-13-22)23-8-3-4-9-24(23)36(29,32)33/h3-13,16,18H,14-15,17H2,1-2H3,(H3,27,28)(H2,29,32,33)
Stored Murcko scaffold: O(c1ccc(cc1)-c2ccccc2)CCNc3ccccc3

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.

2541#20976

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.553; 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 · 4966