Molecule card · MolClass #25545
862134
862134: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 862134Antifungal Pump Inhibitors · compound_name862134Mitochondrial Fusion · compound_name
- MolClass ID
- 25545
- InChIKey
- FNIWBKLQVBSFAO-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]=3CCN2C=Nc1ccccc1C2=3
- Standard InChI
- InChI=1S/C11H12N3/c1-13-6-7-14-8-12-10-5-3-2-4-9(10)11(13)14/h2-5,8H,6-7H2,1H3/q+1
- Stored Murcko scaffold
- N1=CN2C(=[NH+]CC2)c3ccccc13
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.
No other molecules currently have this stored scaffold.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.76
- 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 · 862134
Mitochondrial Fusion
Dataset #19 · 862134