Structure of molecule 19838

Molecule card · MolClass #19838

1318

1318: 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
19838
InChIKey
ADQOBGGARMQZSK-BBQAJUCSSA-N
Canonical SMILES
CC(C)(c1ccccc1)c2cccc(c2)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCC3(CO)
Standard InChI
InChI=1S/C26H37N5O4S/c1-26(2,19-9-4-3-5-10-19)20-11-6-13-22(17-20)36(34,35)30-23(14-7-15-29-25(27)28)24(33)31-16-8-12-21(31)18-32/h3-6,9-11,13,17,21,23,30,32H,7-8,12,14-16,18H2,1-2H3,(H4,27,28,29)/t21-,23?/m0/s1
Stored Murcko scaffold
S(NC[CH]N1CCCC1)c2cccc(c2)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.

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
12
CDK 2.12 · 2026-08-19
Topological polar surface area
159.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
515.67 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.096
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 · 1318