Molecule card · MolClass #4771

118499-61-9

118499-61-9: 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: 4771
InChIKey: HUKBLXWCSKZXPO-UHFFFAOYSA-N
Canonical SMILES: OC1C(O)C(C(O)c2c3ccc5cccc4ccc(cc12)c3c45)S(=O)(=O)O
Standard InChI: InChI=1S/C20H16O6S/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)18(22)20(19(17)23)27(24,25)26/h1-8,17-23H,(H,24,25,26)
Stored Murcko scaffold: c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCCC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.613; 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 · 118499-61-9