Molecule card · MolClass #23205

4881

4881: 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: 23205
InChIKey: ICXHRWNWXWMBOD-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(N)N)NC(=O)CNS(=O)(=O)c2ccc(C)cc2
Standard InChI: InChI=1S/C20H26N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,19,23H,11-12,21-22H2,1-2H3,(H,24,25)
Stored Murcko scaffold: S(NC[CH]NCCc1ccccc1)c2ccccc2

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.

1229#19718
1242#19731
1247#19736
1248#19737
1250#19739
1252#19741
1264#19753
2736#21164
3277#21690
4013#22374

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.74; 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 · 4881