Molecule card · MolClass #29834
26729436
26729436: 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
- 26729436Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29834
- InChIKey
- UIDQKOBVPFVHFS-UHFFFAOYSA-N
- Canonical SMILES
- C#CC(C)(C)NC(NC2CC1C=CC2(C1))=S
- Standard InChI
- InChI=1S/C13H18N2S/c1-4-13(2,3)15-12(16)14-11-8-9-5-6-10(11)7-9/h1,5-6,9-11H,7-8H2,2-3H3,(H2,14,15,16)
- Stored Murcko scaffold
- C1=CC2CCC1C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.229
- 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 · 26729436