Molecule card · MolClass #25888
22414345
22414345: 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
- 22414345Antifungal Pump Inhibitors · compound_name22414345Mitochondrial Fusion · compound_name
- MolClass ID
- 25888
- InChIKey
- RAHOJDQDNSEOKR-UHFFFAOYSA-N
- Canonical SMILES
- CC[N+]1=CN(C(C)=CC1(C)(C))c2ccccc2
- Standard InChI
- InChI=1S/C15H21N2/c1-5-16-12-17(13(2)11-15(16,3)4)14-9-7-6-8-10-14/h6-12H,5H2,1-4H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC[NH+]=C2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.836
- 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 · 22414345
Mitochondrial Fusion
Dataset #19 · 22414345