Structure of molecule 18647

Molecule card · MolClass #18647

131

131: 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
18647
InChIKey
PQHFRDIOWWBJIP-HXUWFJFHSA-N
Canonical SMILES
O=C(CNS(=O)(=O)c1ccc(cc1)Cl)NC(CCNc2ccncc2)C(=O)N3CCCCC3
Standard InChI
InChI=1S/C22H28ClN5O4S/c23-17-4-6-19(7-5-17)33(31,32)26-16-21(29)27-20(22(30)28-14-2-1-3-15-28)10-13-25-18-8-11-24-12-9-18/h4-9,11-12,20,26H,1-3,10,13-16H2,(H,24,25)(H,27,29)/t20-/m1/s1
Stored Murcko scaffold
n1ccc(cc1)NCCC([CH]N2CCCCC2)N[CH]CNSc3ccccc3

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
494.009 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.51
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 · 131