Molecule card · MolClass #2074
ATOVAQUONE
ATOVAQUONE: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ATOVAQUONECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2074
- InChIKey
- KUCQYCKVKVOKAY-CTYIDZIISA-N
- Canonical SMILES
- O=C3C(O)=C(C1CCC(CC1)c2ccc(cc2)Cl)C(=O)c4ccccc34
- Standard InChI
- InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
- Stored Murcko scaffold
- c1ccc(cc1)C2CCC(c3ccc4ccccc4c3)CC2
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.
- Atovaquone#1859
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 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.838 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.306
- 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 · 8.92316085664343