Molecule card · MolClass #9548
6603770
6603770: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6603770P.falciparum Sensitivity · compound_name6603770HSP90 PPI Inhibition · compound_name
- MolClass ID
- 9548
- InChIKey
- CCQPAEQGAVNNIA-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C1(CCC1)C(O)=O
- Standard InChI
- InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
- Stored Murcko scaffold
- C1CCC1
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.
- 26664584#31813
- NC1(CCC1)C(O)=O#156399
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 144.126 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.274
- 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.
P.falciparum Sensitivity
Dataset #8 · 6603770
HSP90 PPI Inhibition
Dataset #9 · 6603770