Molecule card · MolClass #30447
14745156
14745156: 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
- 14745156Antifungal Pump Inhibitors · compound_name14745156Mitochondrial Fusion · compound_name
- MolClass ID
- 30447
- InChIKey
- ZQRMEBYBMWCVMX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)OCC(=O)Nn3cnc2ccccc23
- Standard InChI
- InChI=1S/C16H15N3O2/c1-12-6-8-13(9-7-12)21-10-16(20)18-19-11-17-14-4-2-3-5-15(14)19/h2-9,11H,10H2,1H3,(H,18,20)
- Stored Murcko scaffold
- n1cn(N[CH]COc2ccccc2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.392
- 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 · 14745156
Mitochondrial Fusion
Dataset #19 · 14745156