Molecule card · MolClass #23777

ZINC01723635

ZINC01723635: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC01723635Metabolite Likeness · compound_name
MolClass ID: 23777
InChIKey: SYMBPBVDLOBWIS-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(C(=O)[O-])=C(C[N+])C(=O)N1(C)
Standard InChI: InChI=1S/C9H12N2O3/c1-5-3-6(9(13)14)7(4-10)8(12)11(5)2/h3H,4,10H2,1-2H3,(H,13,14)
Stored Murcko scaffold: n1ccccc1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 196.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.072; 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.

Metabolite Likeness
Dataset #15 · ZINC01723635