Molecule card · MolClass #25701
24809848
24809848: 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
- 24809848Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25701
- InChIKey
- AZFNTQRIGXUFRT-UHFFFAOYSA-N
- Canonical SMILES
- C=CC#CC1(O)(CC(C)[N+](C)(C)CC1(C))
- Standard InChI
- InChI=1S/C13H22NO/c1-6-7-8-13(15)9-12(3)14(4,5)10-11(13)2/h6,11-12,15H,1,9-10H2,2-5H3/q+1
- Stored Murcko scaffold
- C1CC[NH2+]CC1
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.
- ZINC05591958#23462
- 861684#27289
- 24811046#31510
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.583
- 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 · 24809848