Structure of molecule 19354

Molecule card · MolClass #19354

848

848: 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
19354
InChIKey
MIODFTJBPUEFFS-UHFFFAOYSA-N
Canonical SMILES
CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NCc2cc(ccc2n3cncn3)Cl)
Standard InChI
InChI=1S/C24H23ClN6O4S/c1-17-7-9-21(29-36(34,35)14-18-5-3-2-4-6-18)24(33)30(17)13-23(32)27-12-19-11-20(25)8-10-22(19)31-16-26-15-28-31/h2-11,15-16,29H,12-14H2,1H3,(H,27,32)
Stored Murcko scaffold
n1cnn(c1)-c2ccccc2CN[CH]CN3C=CC=C([CH]3)NSCc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
134.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
526.997 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.492
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 · 848