Molecule card · MolClass #33810
49677152
49677152: 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
- 49677152Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33810
- InChIKey
- IXKRENAOEYXJLA-VCHYOVAHSA-N
- Canonical SMILES
- CN(C)C1(CCCCC1)CN=Cc2cc(cc(c2(O))[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C16H22ClN3O3/c1-19(2)16(6-4-3-5-7-16)11-18-10-12-8-13(17)9-14(15(12)21)20(22)23/h8-10,21H,3-7,11H2,1-2H3/b18-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)CC2CCCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.818 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.567
- 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 · 49677152