Molecule card · MolClass #8700

96910-71-3

96910-71-3: 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: 8700
InChIKey: XJHRNHWYRIVNAL-CYUUQNCZSA-N
Canonical SMILES: CC3(C)(CC1C(O)(C=C(C=O)C2(C=O)(CC12(C)))C3)
Standard InChI: InChI=1S/C15H20O3/c1-12(2)5-11-13(3)8-14(13,9-17)10(6-16)4-15(11,18)7-12/h4,6,9,11,18H,5,7-8H2,1-3H3/t11-,13-,14-,15+/m0/s1
Stored Murcko scaffold: C1=CC2CC2C3CCCC13

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 248.318 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.219; 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 · 96910-71-3