Molecule card · MolClass #8981

18296-45-2

18296-45-2: 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: 8981
InChIKey: PHHROXLDZHUIGO-DQHPBMIUSA-N
Canonical SMILES: CC(C)CC(=O)OCC3=COC(OC(=O)CC(C)C)C2C3(CC(OC(C)=O)C12(CO1))
Standard InChI: InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20+,21+,22-/m1/s1
Stored Murcko scaffold: O1C=CC2CCC3(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.

18296-45-2#4002

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: 424.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.125; 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.

Ames Categorization
Dataset #6 · 18296-45-2