Molecule card · MolClass #34381
49668319
49668319: 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
- 49668319Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34381
- InChIKey
- MZPFILZBJZGYHV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc3c(c1)N(C)C(=Cc2cccc[n+]2(C))S3
- Standard InChI
- InChI=1S/C16H17N2S/c1-12-7-8-15-14(10-12)18(3)16(19-15)11-13-6-4-5-9-17(13)2/h4-11H,1-3H3/q+1
- Stored Murcko scaffold
- S1C(=Cc2cccc[nH+]2)Nc3ccccc13
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.
- 49668730#34376
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.599
- 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 · 49668319