Molecule card · MolClass #21339

2920

2920: 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: 21339
InChIKey: ILXCWDXXFMTHPP-UHFFFAOYSA-N
Canonical SMILES: CC4CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCc3ccccc3(C2))C4
Standard InChI: InChI=1S/C25H34N6O3S/c1-17-14-19-8-4-10-22(23(19)29-15-17)35(33,34)30-21(9-5-12-28-25(26)27)24(32)31-13-11-18-6-2-3-7-20(18)16-31/h2-4,6-8,10,17,21,29-30H,5,9,11-16H2,1H3,(H4,26,27,28)
Stored Murcko scaffold: S(NC[CH]N1Cc2ccccc2CC1)c3cccc4c3NCCC4

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.

2798#21226

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.511; 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 · 2920