Molecule card · MolClass #28899
49646913
49646913: 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
- 49646913Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28899
- InChIKey
- GLWKVBMAXIHLJD-MSWJXISNSA-N
- Canonical SMILES
- CC34(CCCCC4(CCC2C3(CCC1(C)(C2(CCC1(O)(CNCCO))))))
- Standard InChI
- InChI=1S/C22H39NO2/c1-20-10-4-3-5-16(20)6-7-17-18(20)8-11-21(2)19(17)9-12-22(21,25)15-23-13-14-24/h16-19,23-25H,3-15H2,1-2H3/t16-,17?,18?,19?,20+,21+,22-/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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.891
- 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 · 49646913