Molecule card · MolClass #2790

59901-90-5

59901-90-5: 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: 2790
InChIKey: JFSMDGVYNUEECN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OC(c1ccc2OCOc2(c1))C3CO3
Standard InChI: InChI=1S/C12H12O5/c1-7(13)17-12(11-5-14-11)8-2-3-9-10(4-8)16-6-15-9/h2-4,11-12H,5-6H2,1H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)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.

7470-44-2#4118
59901-91-6#5265

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.221 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.18; 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 · 59901-90-5