Molecule card · MolClass #12971

1917287

1917287: 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: 12971
InChIKey: SHALPWUILUBBEI-VAWYXSNFSA-N
Canonical SMILES: Nc2ccc(C=Cc1ccccc1)c(c2)S(=O)(=O)Oc3ccccc3
Standard InChI: InChI=1S/C20H17NO3S/c21-18-14-13-17(12-11-16-7-3-1-4-8-16)20(15-18)25(22,23)24-19-9-5-2-6-10-19/h1-15H,21H2/b12-11+
Stored Murcko scaffold: O(Sc1ccccc1C=Cc2ccccc2)c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.813; 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 · 1917287