Molecule card · MolClass #22872

4530

4530: 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: 22872
InChIKey: KXKMUXRHSOBPJF-VIHIWDAPSA-N
Canonical SMILES: NC(=N)C3CCCC(NC(=O)CN2CCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C21H31N5O5S/c22-20(23)15-8-4-9-16(19(15)28)24-18(27)12-26-11-5-10-17(21(26)29)25-32(30,31)13-14-6-2-1-3-7-14/h1-3,6-7,15-17,19,25,28H,4-5,8-13H2,(H3,22,23)(H,24,27)/t15?,16-,17-,19?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CCC1)Cc3ccccc3

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.

1312#19801
3754#22132

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.879; 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 · 4530