Molecule card · MolClass #21629

3215

3215: 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: 21629
InChIKey: XENSYFUMBBUYNK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OCCC(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O
Standard InChI: InChI=1S/C22H22N4O4S/c23-22(24)16-4-3-5-18(14-16)30-13-12-21(27)26-17-10-8-15(9-11-17)19-6-1-2-7-20(19)31(25,28)29/h1-11,14H,12-13H2,(H3,23,24)(H,26,27)(H2,25,28,29)
Stored Murcko scaffold: O(c1ccccc1)CC[CH]Nc2ccc(cc2)-c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.842; 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 · 3215