Molecule card · MolClass #21087

2657

2657: 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: 21087
InChIKey: WAKHYEXESZKKAD-QFIPXVFZSA-N
Canonical SMILES: COc4ccccc4(c1ccc(cc1)S(=O)(=O)NC3CCN(Cc2cccc(c2)C(=N)N)C3(=O))
Standard InChI: InChI=1S/C25H26N4O4S/c1-33-23-8-3-2-7-21(23)18-9-11-20(12-10-18)34(31,32)28-22-13-14-29(25(22)30)16-17-5-4-6-19(15-17)24(26)27/h2-12,15,22,28H,13-14,16H2,1H3,(H3,26,27)/t22-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(Cc2ccccc2)CC1)c3ccc(cc3)-c4ccccc4

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.

1053#19542
1071#19560
4657#22991

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.04; 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 · 2657