Molecule card · MolClass #8889

21259-20-1

21259-20-1: 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: 8889
InChIKey: BJABNFDGAUXOTA-RGTNIPIYSA-N
Canonical SMILES: CC(C)CC(=O)OC1CC4(OC(C)=O)(C(C=C1(C))OC3C(O)C(OC(C)=O)C4(C)(C23(CO2)))
Standard InChI: InChI=1S/C23H32O9/c1-11(2)7-17(26)30-15-9-22(32-14(5)25)16(8-12(15)3)31-20-18(27)19(29-13(4)24)21(22,6)23(20)10-28-23/h8,11,15-16,18-20,27H,7,9-10H2,1-6H3/t15-,16+,18+,19+,20-,21-,22+,23+/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.

21259-20-1#4234
2270-40-8#6569
2270-40-8#8891
26725087#26799

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.519; 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 · 21259-20-1