Molecule card · MolClass #8529

91828-72-7

91828-72-7: 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: 8529
InChIKey: LZFRXTYVXJWZHG-QZTJIDSGSA-N
Canonical SMILES: OC4C=Cc2c(ccc3c1ccccc1c(cc23)[N+](=O)[O-])C4(O)
Standard InChI: InChI=1S/C18H13NO4/c20-17-8-7-12-14(18(17)21)6-5-11-10-3-1-2-4-13(10)16(19(22)23)9-15(11)12/h1-9,17-18,20-21H/t17-,18-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)ccc3c2ccc4c3C=CCC4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.851; 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 · 91828-72-7