Molecule card · MolClass #29328
49815740
49815740: 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
- 49815740Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29328
- InChIKey
- WKEYLUOASOHSBF-GFCCVEGCSA-N
- Canonical SMILES
- OCC(c1ccccc1)N2CCNCCC2(=O)
- Standard InChI
- InChI=1S/C13H18N2O2/c16-10-12(11-4-2-1-3-5-11)15-9-8-14-7-6-13(15)17/h1-5,12,14,16H,6-10H2/t12-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]CCNCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.19
- 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 · 49815740