Molecule card · MolClass #23900

ZINC01676517

ZINC01676517: 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: ZINC01676517Metabolite Likeness · compound_name
MolClass ID: 23900
InChIKey: WACOSHVKEJALEK-SPGJFGJESA-M
Canonical SMILES: O=C([O-])C2CCCC12(NC(=O)NC1(=O))
Standard InChI: InChI=1S/C8H10N2O4/c11-5(12)4-2-1-3-8(4)6(13)9-7(14)10-8/h4H,1-3H2,(H,11,12)(H2,9,10,13,14)/p-1/t4-,8-/m1/s1
Stored Murcko scaffold: [CH]1N[CH]C2(N1)CCCC2

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: 6; 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: 98.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.168 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.306; 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 · ZINC01676517