Molecule card · MolClass #4786

NOCAS_M162

NOCAS_M162: 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: 4786
InChIKey: ZXOATMQSUNJNNG-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC1CO1)c2cccc(c2)C(=O)OCC3CO3
Standard InChI: InChI=1S/C14H14O6/c15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h1-4,11-12H,5-8H2
Stored Murcko scaffold: O([CH]c1cccc([CH]OCC2OC2)c1)CC3OC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.168; 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_M162
Ames Categorization
Dataset #6 · 7195-43-9