Molecule card · MolClass #8797

115459-65-9

115459-65-9: 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: 8797
InChIKey: MUWIANZPEBMVHH-SECBINFHSA-N
Canonical SMILES: O=C(OCC1CO1)c2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H9NO5/c12-10(16-6-9-5-15-9)7-1-3-8(4-2-7)11(13)14/h1-4,9H,5-6H2/t9-/m1/s1
Stored Murcko scaffold: O([CH]c1ccccc1)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.

No other molecules currently have this stored scaffold.

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: 81.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.183 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.487; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 115459-65-9