Molecule card · MolClass #35182
17407894
17407894: 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
- 17407894Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35182
- InChIKey
- AJKXZFPSOIGUAC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)(C)
- Standard InChI
- InChI=1S/C22H42NO3/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3/h18-19H,7-17H2,1-6H3/q+1
- Stored Murcko scaffold
- C1CC2CCC1C2
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 00085#72
- LOPAC 00207#771
- 154159-06-5#2420
- 8001-35-2#3521
- 66860-80-8#3762
- 51775-36-1#4575
- 2371-42-8#5936
- 507-70-0#6174
- 142534-71-2#6282
- 464-43-7#7869
- 2371-42-8#8036
- 51775-36-1#8668
- ZINC03845981#23831
- 26659891#27693
- 26669516#29859
- 846966#33154
- 14740839#46860
- 17512274#50470
- 857688#52416
- Cl.CC(C)C1C2CCC(C2)C1N#153609
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.106
- 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 · 17407894