Structure of molecule 8072

Molecule card · MolClass #8072

52101-40-3

52101-40-3: 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
8072
InChIKey
HZKQRIMQLFWOGN-UHFFFAOYSA-N
Canonical SMILES
OC(=O)c3oc(c(c1ccccc1)c3(c2ccccc2))[N+](=O)[O-]
Standard InChI
InChI=1S/C17H11NO5/c19-17(20)15-13(11-7-3-1-4-8-11)14(16(23-15)18(21)22)12-9-5-2-6-10-12/h1-10H,(H,19,20)
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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
93.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
309.274 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.117
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 · 52101-40-3