Molecule card · MolClass #33108
49716295
49716295: 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
- 49716295Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33108
- InChIKey
- ADGKBWPDSDKNMX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(C#N)c(n1)SCC(=O)Nc2nonc2(N)
- Standard InChI
- InChI=1S/C12H12N6O2S/c1-6-3-7(2)15-12(8(6)4-13)21-5-9(19)16-11-10(14)17-20-18-11/h3H,5H2,1-2H3,(H2,14,17)(H,16,18,19)
- Stored Murcko scaffold
- n1onc(c1)N[CH]CSc2ncccc2
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
- 5
- 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
- 156.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.364
- 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 · 49716295