Molecule card · MolClass #8621

92072-10-1

92072-10-1: 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: 8621
InChIKey: AMGNWJWVJIXGDQ-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2ccc3c1c(cccc12)c5cccc4ccc(c3c45)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H10N2O4/c23-21(24)16-10-8-15-19-13(5-2-6-14(16)19)12-4-1-3-11-7-9-17(22(25)26)20(15)18(11)12/h1-10H
Stored Murcko scaffold: c1cc2cccc3c4cccc5cccc(c(c1)c23)c54

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.305 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.196; 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 · 92072-10-1