Molecule card · MolClass #4319

NOCAS_M126

NOCAS_M126: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 4319
InChIKey: CVBAQIXFRBFEAQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C12(OC2(C)(C(C)(O)NC1(=O)))
Standard InChI: InChI=1S/C8H11NO5/c1-6-7(2,12)9-4(10)8(6,14-6)5(11)13-3/h12H,1-3H3,(H,9,10)
Stored Murcko scaffold: O1C2[CH]NCC12

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 201.177 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.804; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M126
Ames Categorization
Dataset #6 · 142438-62-8