Molecule card · MolClass #13340

1919447

1919447: 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: 13340
InChIKey: UAKIKARQRLSXND-QVQUTCOESA-N
Canonical SMILES: NS(=O)(=O)c1ccc(cc1)NN=C(N=Nc2ccc(cc2)S(N)(=O)=O)c3ccccc3
Standard InChI: InChI=1S/C19H18N6O4S2/c20-30(26,27)17-10-6-15(7-11-17)22-24-19(14-4-2-1-3-5-14)25-23-16-8-12-18(13-9-16)31(21,28)29/h1-13,22H,(H2,20,26,27)(H2,21,28,29)/b24-19+,25-23?
Stored Murcko scaffold: N(=NC(=NNc1ccccc1)c2ccccc2)c3ccccc3

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.

1920386#18358
57261364#29150

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.702; 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.

Xenopus Actin Polymerization
Dataset #12 · 1919447