Molecule card · MolClass #8891

2270-40-8

2270-40-8: 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: 8891
InChIKey: AUGQEEXBDZWUJY-FGPUWNNPSA-N
Canonical SMILES: CC(=O)OCC14(CCC(C)=CC4(OC3C(O)C(OC(C)=O)C1(C)C23(CO2)))
Standard InChI: InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13?,14-,15-,16-,17-,18-,19+/m0/s1
Stored Murcko scaffold: O1CC12C3OC4C=CCCC4C2CC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.808; 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 · 2270-40-8