Molecule card · MolClass #3975

NOCAS_M84

NOCAS_M84: 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: 3975
InChIKey: XVEXEHQNOGGQQU-UHFFFAOYSA-N
Canonical SMILES: CCC12(OC2(C(=O)OC)(C(=O)OC1(C)))
Standard InChI: InChI=1S/C9H12O5/c1-4-8-5(2)13-7(11)9(8,14-8)6(10)12-3/h5H,4H2,1-3H3
Stored Murcko scaffold: O1[CH]C2OC2C1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 200.189 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.234; 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_M84
Ames Categorization
Dataset #6 · 142438-58-2