Molecule card · MolClass #33365
56314646
56314646: 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
- 56314646Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33365
- InChIKey
- JNNGEAWILNVFFD-BLOBKFCASA-N
- Canonical SMILES
- CC2C(O)CC3C(=COC(OC1OC(CO)C(O)C(O)C1(O))C23)C(=O)O
- Standard InChI
- InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15+,16-/m0/s1
- Stored Murcko scaffold
- O1C=CC2CCCC2C1OC3OCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 166.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.413
- 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 · 56314646