Molecule card · MolClass #26053
17386102
17386102: 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
- 17386102Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26053
- InChIKey
- UYAJPYFQBAOQTC-UHFFFAOYSA-O
- Canonical SMILES
- COc1ccc(cc1)CCc2[n+]c(C)ccc2(O)
- Standard InChI
- InChI=1S/C15H17NO2/c1-11-3-10-15(17)14(16-11)9-6-12-4-7-13(18-2)8-5-12/h3-5,7-8,10,17H,6,9H2,1-2H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)CCc2cccc[nH+]2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.074
- 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 · 17386102