Molecule card · MolClass #28475
24780928
24780928: 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
- 24780928Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28475
- InChIKey
- VUYJCNQODWWWIA-UHFFFAOYSA-N
- Canonical SMILES
- CCC[N+]2(CC#CC1(O)(CCCCC1))(CCOCC2)
- Standard InChI
- InChI=1S/C16H28NO2/c1-2-10-17(12-14-19-15-13-17)11-6-9-16(18)7-4-3-5-8-16/h18H,2-5,7-8,10-15H2,1H3/q+1
- Stored Murcko scaffold
- C(#CC1CCCCC1)C[NH+]2CCOCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.453
- 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 · 24780928