Molecule card · MolClass #33945
85201710
85201710: 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
- 85201710Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33945
- InChIKey
- LYUZYPKZQDYMEE-YRCPKEQFSA-N
- Canonical SMILES
- CC=C(C)C(=O)OC3C(OC(C)=O)C(C)(C)Oc2ccc1C=CC(=O)Oc1c23
- Standard InChI
- InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OCCCc3c12
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.
- ZINC05384164#23601
- 85149146#32294
- 49646777#32732
- 22405478#39139
- 22401400#40265
- CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O#155970
- CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O#155971
- CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C#155972
- CC=C(C)C(=O)OC1Cc2c(OC1(C)C)ccc1C=CC(=O)Oc21#156447
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 88.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.453
- 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 · 85201710