Molecule card · MolClass #7326

18296-44-1

18296-44-1: 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: 7326
InChIKey: BDIAUFOIMFAIPU-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)OC3C=C1C(COC(C)=O)=COC(OC(=O)CC(C)C)C1C23(CO2)
Standard InChI: InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3
Stored Murcko scaffold: O1C=CC2=CCC3(OC3)C2C1

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.

18296-44-1#7842

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.056; 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 · 18296-44-1