Molecule card · MolClass #6130

31297-82-2

31297-82-2: 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: 6130
InChIKey: WLORMFSJXAXNNY-UHFFFAOYSA-N
Canonical SMILES: OCC1OC(C(O)C(O)C1(O))c2ccc3C(=O)c4ccccc4(C(=O)c3(c2(O)))
Standard InChI: InChI=1S/C20H18O8/c21-7-12-17(25)18(26)19(27)20(28-12)11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2
Stored Murcko scaffold: O1CCCCC1c2ccc3cc4ccccc4cc3c2

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.

1260-17-9#3075
6604641#9769
14749#11219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.902; 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 · 31297-82-2