Molecule card · MolClass #24946

8007-2749

8007-2749: 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

Imported compound names: 8007-2749Compound aggregation · compound_name
MolClass ID: 24946
InChIKey: FHXZADBHAALLDO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])C(=O)O
Standard InChI: InChI=1S/C14H12N2O4/c1-9-2-5-11(6-3-9)15-12-7-4-10(14(17)18)8-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
Stored Murcko scaffold: c1ccc(cc1)Nc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 272.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.036; 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.

Compound aggregation
Dataset #16 · 8007-2749