Molecule card · MolClass #4948

NOCAS_M99

NOCAS_M99: 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: 4948
InChIKey: MKNRGYNTUACWEM-UHFFFAOYSA-N
Canonical SMILES: CCC12(OC2(C(=O)NC1(C)(O))(C(=O)OC))
Standard InChI: InChI=1S/C9H13NO5/c1-4-8-7(2,13)10-5(11)9(8,15-8)6(12)14-3/h13H,4H2,1-3H3,(H,10,11)
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 215.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.446; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M99
Ames Categorization
Dataset #6 · 142438-63-9