Molecule card · MolClass #27072
49672115
49672115: 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
- 49672115Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27072
- InChIKey
- JAUDIHDLPBJLBV-UHFFFAOYSA-N
- Canonical SMILES
- CCN2CCC(O)(C#Cc1ccccc1)CC2
- Standard InChI
- InChI=1S/C15H19NO/c1-2-16-12-10-15(17,11-13-16)9-8-14-6-4-3-5-7-14/h3-7,17H,2,10-13H2,1H3
- Stored Murcko scaffold
- C(#CC1CCNCC1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.443
- 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 · 49672115