Molecule card · MolClass #30930
14741569
14741569: 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
- 14741569Antifungal Pump Inhibitors · compound_name14741569Mitochondrial Fusion · compound_name
- MolClass ID
- 30930
- InChIKey
- YAMHOTQENCUSNQ-UHFFFAOYSA-N
- Canonical SMILES
- Cn2cc(C(O)c1ccccc1)[n+](C)c2
- Standard InChI
- InChI=1S/C12H15N2O/c1-13-8-11(14(2)9-13)12(15)10-6-4-3-5-7-10/h3-9,12,15H,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)Cc2c[nH]c[nH+]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.478
- 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 · 14741569
Mitochondrial Fusion
Dataset #19 · 14741569