Molecule card · MolClass #34403
49649053
49649053: 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
- 49649053Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34403
- InChIKey
- ZHDVXQGSDBZJAD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC[n+]2ccccc2(C=Cc1ccc(cc1)N(C)C)
- Standard InChI
- InChI=1S/C20H27N2/c1-17(2)14-16-22-15-6-5-7-20(22)13-10-18-8-11-19(12-9-18)21(3)4/h5-13,15,17H,14,16H2,1-4H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2cccc[nH+]2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 7.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.609
- 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 · 49649053