Molecule card · MolClass #8287

93261-88-2

93261-88-2: 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: 8287
InChIKey: YQWWLRSZFNVICJ-UHFFFAOYSA-N
Canonical SMILES: O=C(CBr)c3oc(c(c1ccccc1)c3(c2ccccc2))[N+](=O)[O-]
Standard InChI: InChI=1S/C18H12BrNO4/c19-11-14(21)17-15(12-7-3-1-4-8-12)16(18(24-17)20(22)23)13-9-5-2-6-10-13/h1-10H,11H2
Stored Murcko scaffold: o1cc(-c2ccccc2)c(c1)-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 73.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.196 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.954; 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 · 93261-88-2