Molecule card · MolClass #26305
49724439
49724439: 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
- 49724439Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26305
- InChIKey
- JAQDGLMKQTUFFQ-CLWVCHIJSA-N
- Canonical SMILES
- OCCC3CC(O)C(O)C1(CCCc2ccccc2(O1))(O3)
- Standard InChI
- InChI=1S/C16H22O5/c17-9-7-12-10-13(18)15(19)16(20-12)8-3-5-11-4-1-2-6-14(11)21-16/h1-2,4,6,12-13,15,17-19H,3,5,7-10H2/t12-,13+,15-,16+/m1/s1
- Stored Murcko scaffold
- O1c2ccccc2CCCC13OCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.396
- 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 · 49724439