Molecule card · MolClass #31091
26662529
26662529: 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
- 26662529Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31091
- InChIKey
- WYWXDUIHDMWKHW-UHFFFAOYSA-N
- Canonical SMILES
- CCC[N+]1(CCCCC1)CC#CC(O)(c2ccccc2)C3CCCCC3
- Standard InChI
- InChI=1S/C24H36NO/c1-2-18-25(19-10-5-11-20-25)21-12-17-24(26,22-13-6-3-7-14-22)23-15-8-4-9-16-23/h3,6-7,13-14,23,26H,2,4-5,8-11,15-16,18-21H2,1H3/q+1
- Stored Murcko scaffold
- C(#CC(c1ccccc1)C2CCCCC2)C[NH+]3CCCCC3
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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.247
- 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 · 26662529