Molecule card · MolClass #7966

115314-17-5

115314-17-5: 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: 7966
InChIKey: AIHIHVZYAAMDPM-MRVPVSSYSA-N
Canonical SMILES: O=[N+]([O-])c1cccc(c1)S(=O)(=O)OCC2CO2
Standard InChI: InChI=1S/C9H9NO6S/c11-10(12)7-2-1-3-9(4-7)17(13,14)16-6-8-5-15-8/h1-4,8H,5-6H2/t8-/m1/s1
Stored Murcko scaffold: O(Sc1ccccc1)CC2OC2

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.

70987-78-9#4365
113826-06-5#8566

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.113; 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.

Ames Categorization
Dataset #6 · 115314-17-5