Molecule card · MolClass #2172

12-HYDROXY-4,4-BISNOR-4,8,11,13-PODOCARPATETRAEN-3-ONE

12-HYDROXY-4,4-BISNOR-4,8,11,13-PODOCARPATETRAEN-3-ONE: 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

Imported compound names: 12-HYDROXY-4,4-BISNOR-4,8,11,13-PODOCARPATETRAEN-3-ONECompound accumulation in C. elegans · compound_name
MolClass ID: 2172
InChIKey: NPJWANZASAIMBS-OAHLLOKOSA-N
Canonical SMILES: CC23(CCC(=O)C=C3(CCc1ccc(O)cc12))
Standard InChI: InChI=1S/C15H16O2/c1-15-7-6-13(17)8-11(15)4-2-10-3-5-12(16)9-14(10)15/h3,5,8-9,16H,2,4,6-7H2,1H3/t15-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3=C[CH]CCC23

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.

14-METHOXY-4,4-BISNOR-4,8,11,13-PODOCARPATETRAEN-3-ONE#2278
COc1cccc2c1CCC1=CC(=O)CCC12C#155544
CC12CCC(=O)C=C1CCc1ccccc12#155549
CC12CCC(=O)C=C1CCc1ccc(O)cc12#156249

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 228.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.76; 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.

Compound accumulation in C. elegans
Dataset #4 · -5.00130242552536