Molecule card · MolClass #7513

4450-68-4

4450-68-4: 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: 7513
InChIKey: QXTKWWMLNUQOLB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCc2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H13NO5S/c1-11-2-8-14(9-3-11)21(18,19)20-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3
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.

1024-41-5#2735
4606-98-8#3549

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.623; 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 · 4450-68-4