Molecule card · MolClass #28793
85302055
85302055: 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
- 85302055Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28793
- InChIKey
- UOLLWPKEKVQFPK-BDHLOMRHSA-N
- Canonical SMILES
- CC(=O)OC1CCC4(C)(C(C1)CC(OC(C)=O)C2C4(CCC3(C)(C(O)C(O)CC23)))
- Standard InChI
- InChI=1S/C23H36O6/c1-12(24)28-15-5-7-22(3)14(9-15)10-19(29-13(2)25)20-16(22)6-8-23(4)17(20)11-18(26)21(23)27/h14-21,26-27H,5-11H2,1-4H3/t14-,15-,16?,17?,18-,19+,20?,21+,22+,23+/m1/s1
- Stored Murcko scaffold
- C1CCC2C(C1)CCC3C4CCCC4CCC23
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.
- LOPAC 00673#7
- LOPAC 00683#94
- LOPAC 01126#824
- LOPAC 01166#929
- Lithocholic acid#1353
- Urosiol#1445
- Chenodiol#1566
- Glycocholic acid#1675
- 83-44-3#3191
- 1253-84-5#4727
- 434-13-9#4992
- 81-25-4#5088
- 83-44-3#8243
- 81-25-4#8961
- 24867469#9379
- 11957655#9437
- 11957443#9495
- 9883500#9523
- 3053987#11924
- 1940135#15484
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.912
- 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 · 85302055