Molecule card · MolClass #29514
46501238
46501238: 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
- 46501238Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29514
- InChIKey
- MOXLQFRINKKXKS-KRWDZBQOSA-N
- Canonical SMILES
- CC(=O)Oc4ccc(C3COc2c(ccc1OC(C)(C)C=Cc12)C3)c(c4)OC(C)=O
- Standard InChI
- InChI=1S/C24H24O6/c1-14(25)28-18-6-7-19(22(12-18)29-15(2)26)17-11-16-5-8-21-20(23(16)27-13-17)9-10-24(3,4)30-21/h5-10,12,17H,11,13H2,1-4H3/t17-/m0/s1
- Stored Murcko scaffold
- O1c2ccc3c(OCC(c4ccccc4)C3)c2C=CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.932
- 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 · 46501238