Molecule card · MolClass #21659

3245

3245: 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: 21659
InChIKey: VXHOIUCHSWQRDN-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)S(C)(=O)=O
Standard InChI: InChI=1S/C25H35N5O5S2/c1-25(2,3)20-8-10-21(11-9-20)37(34,35)28-22(17-18-6-5-7-19(16-18)23(26)27)24(31)29-12-14-30(15-13-29)36(4,32)33/h5-11,16,22,28H,12-15,17H2,1-4H3,(H3,26,27)
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)Cc2ccccc2)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.

926#19417
2532#20969
3494#21893
4215#22567
4280#22632
4281#22633

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 170.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.82; 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 · 3245