Structure of molecule 19450

Molecule card · MolClass #19450

961

961: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
19450
InChIKey
ZYHJZVYDYGLCOB-UHFFFAOYSA-N
Canonical SMILES
CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NC2CCc3nn(C)cc3(C2))
Standard InChI
InChI=1S/C23H27N5O4S/c1-16-8-10-21(26-33(31,32)15-17-6-4-3-5-7-17)23(30)28(16)14-22(29)24-19-9-11-20-18(12-19)13-27(2)25-20/h3-8,10,13,19,26H,9,11-12,14-15H2,1-2H3,(H,24,29)
Stored Murcko scaffold
n1[nH]cc2c1CCC(N[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
121.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
469.559 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.666
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 961