Structure of molecule 20930

Molecule card · MolClass #20930

2489

2489: 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
20930
InChIKey
PZQLJRYBVXYKEG-UHFFFAOYSA-N
Canonical SMILES
CCCCS(=O)(=O)NC3=CC=C(C)N(CC(=O)NC1CCc2nc(N)sc2(C1))C3(=O)
Standard InChI
InChI=1S/C19H27N5O4S2/c1-3-4-9-30(27,28)23-15-7-5-12(2)24(18(15)26)11-17(25)21-13-6-8-14-16(10-13)29-19(20)22-14/h5,7,13,23H,3-4,6,8-11H2,1-2H3,(H2,20,22)(H,21,25)
Stored Murcko scaffold
n1csc2c1CCC(N[CH]CN3[CH]C=CC=C3)C2

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
171.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
453.582 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.506
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 · 2489