Molecule card · MolClass #13305

1919156

1919156: 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: 13305
InChIKey: WBNHJTYYVNJQME-XDHOZWIPSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))C=NNc3ccc(cc3)S(=O)(=O)O
Standard InChI: InChI=1S/C18H16N2O4S/c1-24-17-7-4-14-10-13(2-3-15(14)11-17)12-19-20-16-5-8-18(9-6-16)25(21,22)23/h2-12,20H,1H3,(H,21,22,23)/b19-12+
Stored Murcko scaffold: N(=Cc1ccc2ccccc2c1)Nc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.98; 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 · 1919156