Molecule card · MolClass #34388
49666142
49666142: 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
- 49666142Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34388
- InChIKey
- JVXSCCVPBJZLFY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2nc4c(nc2(c1))OCC3CCCCN34
- Standard InChI
- InChI=1S/C14H15N3O/c1-2-7-12-11(6-1)15-13-14(16-12)18-9-10-5-3-4-8-17(10)13/h1-2,6-7,10H,3-5,8-9H2
- Stored Murcko scaffold
- n1c2OCC3N(c2nc4ccccc14)CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.353
- 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 · 49666142