Molecule card · MolClass #8322

99522-79-9

99522-79-9: 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: 8322
InChIKey: XTFPDGZNWTZCMF-DHZHZOJOSA-N
Canonical SMILES: COC(=O)C3=C(C)NC(C)=C(C(=O)OCC=Cc1ccccc1)C3(c2cccc(c2)[N+](=O)[O-])
Standard InChI: InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3/b11-8+
Stored Murcko scaffold: O([CH]C1=CNC=CC1c2ccccc2)CC=Cc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.617; 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 · 99522-79-9