Molecule card · MolClass #13031

1917565

1917565: 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: 13031
InChIKey: XYBVIPSETKJSHZ-UHFFFAOYSA-N
Canonical SMILES: Nc1c(O)cc(c2cc(ccc12)S(N)(=O)=O)S(=O)(=O)O
Standard InChI: InChI=1S/C10H10N2O6S2/c11-10-6-2-1-5(19(12,14)15)3-7(6)9(4-8(10)13)20(16,17)18/h1-4,13H,11H2,(H2,12,14,15)(H,16,17,18)
Stored Murcko scaffold: c1ccc2ccccc2c1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.635; 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 · 1917565