Molecule card · MolClass #27521
14745976
14745976: 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
- 14745976Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27521
- InChIKey
- RBHZGVFTWLUADV-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C2=NC(c1ccccc12)=[N+](CC)CC
- Standard InChI
- InChI=1S/C16H24N3/c1-5-18(6-2)15-13-11-9-10-12-14(13)16(17-15)19(7-3)8-4/h9-12H,5-8H2,1-4H3/q+1
- Stored Murcko scaffold
- N=1[CH]c2ccccc2C1
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.
- 3715084#38315
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- 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 · 14745976