Molecule card · MolClass #12855

1916080

1916080: 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: 12855
InChIKey: OGJJEYGTBHBXCY-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Oc1ccc(cc1)S(=O)(=O)c2ccc(cc2)OS(=O)(=O)c3ccc(cc3)Cl)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C24H16Cl2O8S3/c25-17-1-9-23(10-2-17)36(29,30)33-19-5-13-21(14-6-19)35(27,28)22-15-7-20(8-16-22)34-37(31,32)24-11-3-18(26)4-12-24/h1-16H
Stored Murcko scaffold: O(Sc1ccccc1)c2ccc(Sc3ccc(OSc4ccccc4)cc3)cc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 599.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.496; 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 · 1916080