Molecule card · MolClass #31535
14720883
14720883: 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
- 14720883Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31535
- InChIKey
- LELPUNBOQMOIIH-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)CCn3cnc2ccccc23
- Standard InChI
- InChI=1S/C14H19N3/c1-4-8-16(9-5-1)10-11-17-12-15-13-6-2-3-7-14(13)17/h2-3,6-7,12H,1,4-5,8-11H2
- Stored Murcko scaffold
- n1cn(c2ccccc12)CCN3CCCCC3
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
- 21.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.338
- 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 · 14720883