Molecule card · MolClass #3549

4606-98-8

4606-98-8: 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: 3549
InChIKey: ZLSFBPRUKMWOJM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)COS(=O)(=O)c2ccc(C)cc2
Standard InChI: InChI=1S/C15H16O3S/c1-12-3-7-14(8-4-12)11-18-19(16,17)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
Stored Murcko scaffold: O(Sc1ccccc1)Cc2ccccc2

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.

1024-41-5#2735
4450-68-4#7513

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.168; 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 · 4606-98-8