Structure of molecule 18638

Molecule card · MolClass #18638

120

120: 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
18638
InChIKey
BYERGKHVKYCCJM-DEOSSOPVSA-N
Canonical SMILES
O=C(CNS(=O)(=O)c1ccc2ccccc2(c1))NC(CCNc3ccncc3)C(=O)N4CCCCC4
Standard InChI
InChI=1S/C26H31N5O4S/c32-25(19-29-36(34,35)23-9-8-20-6-2-3-7-21(20)18-23)30-24(26(33)31-16-4-1-5-17-31)12-15-28-22-10-13-27-14-11-22/h2-3,6-11,13-14,18,24,29H,1,4-5,12,15-17,19H2,(H,27,28)(H,30,32)/t24-/m0/s1
Stored Murcko scaffold
n1ccc(cc1)NCCC([CH]N2CCCCC2)N[CH]CNSc3ccc4ccccc4c3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
128.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
509.623 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.154
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 · 120