Molecule card · MolClass #4316

NOCAS_M338

NOCAS_M338: 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

MolClass ID: 4316
InChIKey: XGCUCFKWVIWWNW-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC2C(O)C4OC1C=C(C)C(=O)C(O)C1(CO)C2(C)C34(CO3)
Standard InChI: InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3
Stored Murcko scaffold: O1CC12C3OC4C=C[CH]CC4C2CC3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.967; 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_M338