Molecule card · MolClass #29664
85201031
85201031: 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
- 85201031Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29664
- InChIKey
- HEYZWPRKKUGDCR-QBXMEVCASA-N
- Canonical SMILES
- C=CC1C(OC=C2C(=O)OCCC12(O))OC3OC(CO)C(O)C(O)C3(O)
- Standard InChI
- InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
- Stored Murcko scaffold
- O1[CH]C2=COC(OC3OCCCC3)CC2CC1
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.4
- 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 · 85201031