Molecule card · MolClass #18938

425

425: 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: 18938
InChIKey: PLQXDEDATDHCQS-QHCPKHFHSA-N
Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N(C)C3CCCC3
Standard InChI: InChI=1S/C25H34N4O3S/c1-3-6-18-11-15-22(16-12-18)33(31,32)28-23(25(30)29(2)21-7-4-5-8-21)17-19-9-13-20(14-10-19)24(26)27/h9-16,21,23,28H,3-8,17H2,1-2H3,(H3,26,27)/t23-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccccc1)Cc2ccccc2)C3CCCC3

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.

698#19208
2401#20849
2415#20863
2438#20886

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.629 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.495; 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 · 425