Molecule card · MolClass #6179

69658-16-8

69658-16-8: 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: 6179
InChIKey: PBFAWHRHQBQUHG-UHFFFAOYSA-N
Canonical SMILES: O=C3c1ccccc1c5ccc(Oc2ccc(cc2)S(O)(=O)=O)c4cccc3c45
Standard InChI: InChI=1S/C23H14O5S/c24-23-18-5-2-1-4-16(18)17-12-13-21(19-6-3-7-20(23)22(17)19)28-14-8-10-15(11-9-14)29(25,26)27/h1-13H,(H,25,26,27)
Stored Murcko scaffold: O(c1ccccc1)c2ccc3c4ccccc4cc5cccc2c53

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.835; 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.

Toxicity Benchmark
Dataset #5 · 69658-16-8