Molecule card · MolClass #13193

1918559

1918559: 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: 13193
InChIKey: IWSLLEFSGXTKLH-UHFFFAOYSA-N
Canonical SMILES: O=C2NC(c1ccc(cc1)S(O)(=O)=O)C(N2)c3ccc(cc3)S(=O)(=O)O
Standard InChI: InChI=1S/C15H10N2O7S2/c18-15-16-13(9-1-5-11(6-2-9)25(19,20)21)14(17-15)10-3-7-12(8-4-10)26(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)
Stored Murcko scaffold: N=1[CH]N=C(c2ccccc2)C1c3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.538; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1918559