Molecule card · MolClass #2572

61551-82-4

61551-82-4: 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: 2572
InChIKey: RCLDHCIEAUJSBD-UHFFFAOYSA-N
Canonical SMILES: OS(=O)(=O)c1ccc2cc(ccc2(c1))Oc3ccc4cc(ccc4(c3))S(=O)(=O)O
Standard InChI: InChI=1S/C20H14O7S2/c21-28(22,23)19-7-3-13-9-17(5-1-15(13)11-19)27-18-6-2-16-12-20(29(24,25)26)8-4-14(16)10-18/h1-12H,(H,21,22,23)(H,24,25,26)
Stored Murcko scaffold: O(c1ccc2ccccc2c1)c3ccc4ccccc4c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.223; 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.

Toxicity Benchmark
Dataset #5 · 61551-82-4