Molecule card · MolClass #25075

124976354

124976354: 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

Imported compound names: 124976354Liver Toxcicity · compound_name
MolClass ID: 25075
InChIKey: GCKFUYQCUCGESZ-UHFFFAOYSA-N
Canonical SMILES: C#CC3(O)(CCC2C4CCC1=CC(=O)CCC1C4(C(=C)CC23(CC)))
Standard InChI: InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C2[CH]CC4CCCC43

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.

LOPAC 00761#198
LOPAC 00764#227
Cortisone#1357
Fludrocortisone acetate#1610
CORTISONE ACETATE#2213
5745#9706
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(=O)CC21C#155338

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.4; 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.

Liver Toxcicity
Dataset #17 · 124976354