Molecule card · MolClass #32502
847205
847205: 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
- 847205Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32502
- InChIKey
- LKVGKPWWHBUJIQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNCc2cccn2(c1ccccc1)
- Standard InChI
- InChI=1S/C14H16N2/c1-2-10-15-12-14-9-6-11-16(14)13-7-4-3-5-8-13/h2-9,11,15H,1,10,12H2
- Stored Murcko scaffold
- c1ccc(cc1)-n2cccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 16.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.826
- 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 · 847205