Molecule card · MolClass #30499
17402777
17402777: 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
- 17402777Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30499
- InChIKey
- INHURYIWPBGENB-UHFFFAOYSA-N
- Canonical SMILES
- CCSC1=NC(C)=CC(C)(C)N1
- Standard InChI
- InChI=1S/C9H16N2S/c1-5-12-8-10-7(2)6-9(3,4)11-8/h6H,5H2,1-4H3,(H,10,11)
- Stored Murcko scaffold
- N=1C=CCNC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.041
- 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 · 17402777