Molecule card · MolClass #13363

1919709

1919709: 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: 13363
InChIKey: TVJLTRPGCGTRTQ-JFMUQQRKSA-N
Canonical SMILES: OS(=O)(=O)c1ccc(cc1)NN=Cc3cccc(C=NNc2ccc(cc2)S(=O)(=O)O)c3
Standard InChI: InChI=1S/C20H18N4O6S2/c25-31(26,27)19-8-4-17(5-9-19)23-21-13-15-2-1-3-16(12-15)14-22-24-18-6-10-20(11-7-18)32(28,29)30/h1-14,23-24H,(H,25,26,27)(H,28,29,30)/b21-13+,22-14+
Stored Murcko scaffold: N(=Cc1cccc(C=NNc2ccccc2)c1)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 174.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.576; 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 · 1919709