Molecule card · MolClass #34120
85201922
85201922: 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
- 85201922Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34120
- InChIKey
- SHHMOYJEOMLFLL-UGGQJNMHSA-N
- Canonical SMILES
- CC(CCC(C)C(C)(C)C)C1CCC2C3CC(OS(O)(=S)=S)C4CC(OS(O)(=S)=S)C(CC4(C)(C3(CCC12(C))))OS(O)(=S)=S
- Standard InChI
- InChI=1S/C29H52O6S9/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(33-42(30,36)37)23-15-25(34-43(31,38)39)26(35-44(32,40)41)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,36,37)(H,31,38,39)(H,32,40,41)/t17?,18?,19?,20-,21-,22-,23+,24-,25-,26-,28+,29+/m0/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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 306.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 785.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.112
- 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 · 85201922