Molecule card · MolClass #32725
26728450
26728450: 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
- 26728450Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32725
- InChIKey
- CGAQCWBDRHQLJB-UHFFFAOYSA-N
- Canonical SMILES
- CC1=C(O)C(=O)OC1c2c(cccc2Cl)Cl
- Standard InChI
- InChI=1S/C11H8Cl2O3/c1-5-9(14)11(15)16-10(5)8-6(12)3-2-4-7(8)13/h2-4,10,14H,1H3
- Stored Murcko scaffold
- O1[CH]C=CC1c2ccccc2
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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.086 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.326
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26728450