Molecule card · MolClass #27954
842857
842857: 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
- 842857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27954
- InChIKey
- UEBKCGDQDVQRRE-UHFFFAOYSA-N
- Canonical SMILES
- OC(COCC1CC=CCC1)Cn3cnc2ccccc23
- Standard InChI
- InChI=1S/C17H22N2O2/c20-15(12-21-11-14-6-2-1-3-7-14)10-19-13-18-16-8-4-5-9-17(16)19/h1-2,4-5,8-9,13-15,20H,3,6-7,10-12H2
- Stored Murcko scaffold
- n1cn(c2ccccc12)CCCOCC3CC=CCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.688
- 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 · 842857