Molecule card · MolClass #22449

4090

4090: 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: 22449
InChIKey: JZVZPLSEZWZCNP-QHCPKHFHSA-N
Canonical SMILES: CCCCN(C)C(=O)C(Cc1ccc(cc1)C(=N)NN)NS(=O)(=O)c2ccc3ccccc3(c2)
Standard InChI: InChI=1S/C25H31N5O3S/c1-3-4-15-30(2)25(31)23(16-18-9-11-20(12-10-18)24(26)28-27)29-34(32,33)22-14-13-19-7-5-6-8-21(19)17-22/h5-14,17,23,29H,3-4,15-16,27H2,1-2H3,(H2,26,28)/t23-/m0/s1
Stored Murcko scaffold: S(NCCc1ccccc1)c2ccc3ccccc3c2

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.

39#18626
1509#19996
1553#20032
4884#23208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 481.612 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.953; 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 · 4090