Molecule card · MolClass #4234

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: 4234
InChIKey: BXFOFFBJRFZBQZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(=O)OC1CC2(COC(C)=O)(C(C=C1(C))OC4C(O)C(OC(C)=O)C2(C)C34(CO3))
Standard InChI: InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3
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.

2270-40-8#6569
21259-20-1#8889
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.522 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.692; 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 · 21259-20-1