Molecule card · MolClass #12963

1179938

1179938: 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: 12963
InChIKey: QOJYHVNMAJJEGX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3(C(=O)O)
Standard InChI: InChI=1S/C21H18N2O5S/c1-14-9-11-16(12-10-14)23-29(27,28)17-6-4-5-15(13-17)20(24)22-19-8-3-2-7-18(19)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
Stored Murcko scaffold: S(Nc1ccccc1)c2cccc([CH]Nc3ccccc3)c2

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.

0917-0025#24887
17506903#50636

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.9; 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 · 1179938