Molecule card · MolClass #29275
857258
857258: 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
- 857258Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29275
- InChIKey
- UGBCOCYTKGKWNQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CCN(Cc1ccccc1)C2(CC#N))
- Standard InChI
- InChI=1S/C15H20N2/c1-15(2)9-11-17(14(15)8-10-16)12-13-6-4-3-5-7-13/h3-7,14H,8-9,11-12H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.659
- 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 · 857258