Molecule card · MolClass #13600

1922135

1922135: 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: 13600
InChIKey: UBJJTZNMLAZUMW-OEAKJJBVSA-N
Canonical SMILES: CCn2c4ccccc4(c1cc(ccc12)C=Nc3ccc(cc3)S(N)(=O)=O)
Standard InChI: InChI=1S/C21H19N3O2S/c1-2-24-20-6-4-3-5-18(20)19-13-15(7-12-21(19)24)14-23-16-8-10-17(11-9-16)27(22,25)26/h3-14H,2H2,1H3,(H2,22,25,26)/b23-14+
Stored Murcko scaffold: N(=Cc1ccc2[nH]c3ccccc3c2c1)c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.532; 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 · 1922135