Molecule card · MolClass #29004
24798103
24798103: 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
- 24798103Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29004
- InChIKey
- JLRAHCGAIPNDAY-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(CN(C)C1CCOC1)c(n2)c3ccccc3(F)
- Standard InChI
- InChI=1S/C16H20FN3O/c1-19(13-7-8-21-11-13)9-12-10-20(2)18-16(12)14-5-3-4-6-15(14)17/h3-6,10,13H,7-9,11H2,1-2H3
- Stored Murcko scaffold
- n1[nH]cc(c1-c2ccccc2)CNC3COCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.317
- 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 · 24798103