Molecule card · MolClass #4123

39115-11-2

39115-11-2: 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: 4123
InChIKey: QOFONQRSLUINFK-UHFFFAOYSA-N
Canonical SMILES: OCC4OC(Oc1ccc(O)c2C(=O)c3ccccc3(C(=O)c12))C(O)C(O)C4(O)
Standard InChI: InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10(22)13-14(11)16(24)9-4-2-1-3-8(9)15(13)23/h1-6,12,17-22,25-27H,7H2
Stored Murcko scaffold: O(c1cccc2cc3ccccc3cc12)C4OCCCC4

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.

60197-68-4#4666
53797-18-5#5398

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.99; 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 · 39115-11-2