Molecule card · MolClass #12681

1864902

1864902: 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: 12681
InChIKey: DGZFDOYMYOFLFI-VAWYXSNFSA-N
Canonical SMILES: O=S(=O)(C=Cc1ccccc1)NCc2ccccc2
Standard InChI: InChI=1S/C15H15NO2S/c17-19(18,12-11-14-7-3-1-4-8-14)16-13-15-9-5-2-6-10-15/h1-12,16H,13H2/b12-11+
Stored Murcko scaffold: S(C=Cc1ccccc1)NCc2ccccc2

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: 54.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.535; 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 · 1864902