Molecule card · MolClass #30505
847424
847424: 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
- 847424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30505
- InChIKey
- WPCJXTZOCJRGMW-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C)[n+]([O-])c1CCCCCc1[n+]2([O-])
- Standard InChI
- InChI=1S/C11H16N2O2/c1-8-9(2)13(15)11-7-5-3-4-6-10(11)12(8)14/h3-7H2,1-2H3
- Stored Murcko scaffold
- c1c[nH+]c2c([nH+]1)CCCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.643
- 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 · 847424