Molecule card · MolClass #31335
14737189
14737189: 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
- 14737189Antifungal Pump Inhibitors · compound_name14737189Mitochondrial Fusion · compound_name
- MolClass ID
- 31335
- InChIKey
- JYCIIVZLMMQNOO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc(cc1)Cl)c2cnn3ccccc23
- Standard InChI
- InChI=1S/C15H12ClN3O/c16-12-6-4-11(5-7-12)9-17-15(20)13-10-18-19-8-2-1-3-14(13)19/h1-8,10H,9H2,(H,17,20)
- Stored Murcko scaffold
- n1cc([CH]NCc2ccccc2)c3ccccn13
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.729 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.235
- 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 · 14737189
Mitochondrial Fusion
Dataset #19 · 14737189