Molecule card · MolClass #28849
24806113
24806113: 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
- 24806113Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28849
- InChIKey
- IPUSAPLAJPYDRL-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]1(CCCCC1)CC3COC2(CCCCC2)O3
- Standard InChI
- InChI=1S/C15H28NO2/c1-16(10-6-3-7-11-16)12-14-13-17-15(18-14)8-4-2-5-9-15/h14H,2-13H2,1H3/q+1
- Stored Murcko scaffold
- O1CC(OC12CCCCC2)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.142
- 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 · 24806113