Molecule card · MolClass #30696
26657752
26657752: 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
- 26657752Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30696
- InChIKey
- QWELJZMWVQIRQL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cccc[n+]2(CC(=O)c1cc(C#N)c(nc1(C))SC)
- Standard InChI
- InChI=1S/C16H16N3OS/c1-11-6-4-5-7-19(11)10-15(20)14-8-13(9-17)16(21-3)18-12(14)2/h4-8H,10H2,1-3H3/q+1
- Stored Murcko scaffold
- n1cccc(c1)[CH]C[n+]2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.523
- 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 · 26657752