Molecule card · MolClass #32692
22409724
22409724: 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
- 22409724Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32692
- InChIKey
- UUYRFLJVDMICPN-JLHYYAGUSA-N
- Canonical SMILES
- CCOC(=O)NN=C1CC(C)CC(C)(C)C1
- Standard InChI
- InChI=1S/C12H22N2O2/c1-5-16-11(15)14-13-10-6-9(2)7-12(3,4)8-10/h9H,5-8H2,1-4H3,(H,14,15)/b13-10+
- Stored Murcko scaffold
- [CH]1CCCCC1
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.
- 100-64-1#2629
- NOCAS_M289#4358
- 108-94-1#6761
- 24829719#30461
- 24806228#31596
- 7975613#33582
- 7975503#44324
- CCCC=CC=CC1CC(O)C(O)C(=O)C1C=O#156477
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.695
- 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 · 22409724