Molecule card · MolClass #26552
24832953
24832953: 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
- 24832953Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26552
- InChIKey
- WNMVXGAPMUPKLJ-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccccc1)C2=CC(CC(C)(C)C2)=[N+]3CCCCC3
- Standard InChI
- InChI=1S/C21H31N2/c1-21(2)15-19(22(3)17-18-10-6-4-7-11-18)14-20(16-21)23-12-8-5-9-13-23/h4,6-7,10-11,14H,5,8-9,12-13,15-17H2,1-3H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)CNC2=CC(=[N+]3CCCCC3)CCC2
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
- 1
- 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
- 6.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.646
- 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 · 24832953