Molecule card · MolClass #19208

698

698: 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: 19208
InChIKey: OCNNJTUMWFGWAC-DEOSSOPVSA-N
Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)NC(Cc2ccc(CN)cc2)C(=O)N(C)C3CCCC3
Standard InChI: InChI=1S/C25H35N3O3S/c1-3-6-19-13-15-23(16-14-19)32(30,31)27-24(17-20-9-11-21(18-26)12-10-20)25(29)28(2)22-7-4-5-8-22/h9-16,22,24,27H,3-8,17-18,26H2,1-2H3/t24-/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.

425#18938
2401#20849
2415#20863
2438#20886

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.007; 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 · 698