Molecule card · MolClass #5265

59901-91-6

59901-91-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 5265
InChIKey: XEOWEKPMJACSSM-UHFFFAOYSA-N
Canonical SMILES: OC(c1ccc2OCOc2(c1))C3CO3
Standard InChI: InChI=1S/C10H10O4/c11-10(9-4-12-9)6-1-2-7-8(3-6)14-5-13-7/h1-3,9-11H,4-5H2
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.

59901-90-5#2790
7470-44-2#4118

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 194.184 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.44; 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 · 59901-91-6