Molecule card · MolClass #26941
22412457
22412457: 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
- 22412457Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26941
- InChIKey
- NCDREDVLIOGYER-UHFFFAOYSA-N
- Canonical SMILES
- CCOC1CC(C)(C)NC(N1)=S
- Standard InChI
- InChI=1S/C8H16N2OS/c1-4-11-6-5-8(2,3)10-7(12)9-6/h6H,4-5H2,1-3H3,(H2,9,10,12)
- Stored Murcko scaffold
- [CH]1NCCCN1
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.
- ZINC16949112#23745
- 26658853#25847
- 24811066#32494
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.557
- 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 · 22412457