Molecule card · MolClass #2735

1024-41-5

1024-41-5: 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: 2735
InChIKey: OVHDZBAFUMEXCX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCc2ccccc2
Standard InChI: InChI=1S/C14H14O3S/c1-12-7-9-14(10-8-12)18(15,16)17-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
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.

4606-98-8#3549
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: 262.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.731; 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 · 1024-41-5