Molecule card · MolClass #12471

1010375

1010375: 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: 12471
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Canonical SMILES: Oc1cc(cc2ccc(cc12)Nc3ccccc3)S(=O)(=O)O
Standard InChI: InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)8-11-6-7-13(9-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccc3ccccc3c2

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.

93-45-8#2757
6628-97-3#4630
135-88-6#7193
JFD 00957#81014

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.606; 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 · 1010375