Molecule card · MolClass #27828
22412886
22412886: 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
- 22412886Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27828
- InChIKey
- YREGNPJPCBFTBB-UHFFFAOYSA-O
- Canonical SMILES
- CNC(=O)OCc1n(C)cc[n+]1(C)
- Standard InChI
- InChI=1S/C8H13N3O2/c1-9-8(12)13-6-7-10(2)4-5-11(7)3/h4-5H,6H2,1-3H3/p+1
- Stored Murcko scaffold
- c1c[nH+]c[nH]1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 184.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.969
- 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 · 22412886