Molecule card · MolClass #33277
24809493
24809493: 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
- 24809493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33277
- InChIKey
- RNSDQAAFSOLKEI-UHFFFAOYSA-O
- Canonical SMILES
- NC(=O)C[N+]1(CCCC1)CC#CC(O)(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C22H24N2O2/c23-21(25)18-24(15-7-8-16-24)17-9-14-22(26,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,10-13,26H,7-8,15-18H2,(H-,23,25)/p+1
- Stored Murcko scaffold
- C(#CC(c1ccccc1)c2ccccc2)C[NH+]3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.193
- 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 · 24809493