Molecule card · MolClass #29954
14730296
14730296: 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
- 14730296Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29954
- InChIKey
- ZOVRVRPHVGPAED-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CC[n+]2c(csc12)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C13H11Cl2N2OS/c1-8(18)16-4-5-17-12(7-19-13(16)17)10-3-2-9(14)6-11(10)15/h2-3,6-7H,4-5H2,1H3/q+1
- Stored Murcko scaffold
- [N]1c2scc(-c3ccccc3)[n+]2CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.212 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.246
- 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 · 14730296