Molecule card · MolClass #25615
24779118
24779118: 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
- 24779118Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25615
- InChIKey
- BKFOLPLGOGKAKR-XYOKQWHBSA-N
- Canonical SMILES
- O=C2CC[N+](=Cc1ccccc1)[N-]2
- Standard InChI
- InChI=1S/C10H10N2O/c13-10-6-7-12(11-10)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2/b12-8+
- Stored Murcko scaffold
- [N-]1[CH]CC[N+]1=Cc2ccccc2
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.
- 14729436#35650
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 174.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.02
- 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 · 24779118