Molecule card · MolClass #8778

53527-28-9

53527-28-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 8778
InChIKey: AELZEECCBPZOGQ-JJTHEHNZSA-N
Canonical SMILES: CC(=O)OC2CC1C4(C)(CCCC(C)(C)C4(CCC1(C)C3(O)(C=C(C=O)C(C=O)C23(C))))
Standard InChI: InChI=1S/C26H38O5/c1-16(29)31-21-12-20-23(4)10-7-9-22(2,3)19(23)8-11-24(20,5)26(30)13-17(14-27)18(15-28)25(21,26)6/h13-15,18-21,30H,7-12H2,1-6H3/t18-,19-,20+,21+,23-,24+,25-,26+/m0/s1
Stored Murcko scaffold: C1=CC2C(C1)CCC3C4CCCCC4CCC23

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.827; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 53527-28-9