Structure of molecule 12722

Molecule card · MolClass #12722

1516059

1516059: 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
12722
InChIKey
OHVAGCOJNICDKZ-UHFFFAOYSA-N
Canonical SMILES
NS(=O)(=O)c1ccc(cc1)NC(=O)COc2ccccc2
Standard InChI
InChI=1S/C14H14N2O4S/c15-21(18,19)13-8-6-11(7-9-13)16-14(17)10-20-12-4-2-1-3-5-12/h1-9H,10H2,(H,16,17)(H2,15,18,19)
Stored Murcko scaffold
O(c1ccccc1)C[CH]Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
106.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
306.339 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.134
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 · 1516059