Molecule card · MolClass #7985

68053-32-7

68053-32-7: 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: 7985
InChIKey: NFLNZGQBGCPDMT-QMGNLALYSA-N
Canonical SMILES: CC1(C)(CC2C(O)C3(C)(CC3(C=O)(C(C=O)=C2(C1))))
Standard InChI: InChI=1S/C15H20O3/c1-13(2)4-9-10(5-13)12(18)14(3)7-15(14,8-17)11(9)6-16/h6,8,10,12,18H,4-5,7H2,1-3H3/t10-,12+,14+,15+/m0/s1
Stored Murcko scaffold: C1=C2CCCC2CC3CC13

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: 1.796; 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 · 68053-32-7