Molecule card · MolClass #33154
846966
846966: 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
- 846966Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33154
- InChIKey
- ADQOVMUDQNVVLB-UHFFFAOYSA-N
- Canonical SMILES
- CCOCCCNCC(=O)NC2(C)(C1CCC(C1)C2(C)(C))
- Standard InChI
- InChI=1S/C17H32N2O2/c1-5-21-10-6-9-18-12-15(20)19-17(4)14-8-7-13(11-14)16(17,2)3/h13-14,18H,5-12H2,1-4H3,(H,19,20)
- 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
- 17407894#35182
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.42
- 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 · 846966