Molecule card · MolClass #33117
17508523
17508523: 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
- 17508523Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33117
- InChIKey
- NHZUMHVJZBLCPW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(C#N)c(n1)SCc2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13N3O2S/c1-10-7-11(2)17-15(13(10)8-16)21-9-12-5-3-4-6-14(12)18(19)20/h3-7H,9H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1SCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.413
- 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 · 17508523