Molecule card · MolClass #29120
14734383
14734383: 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
- 14734383Antifungal Pump Inhibitors · compound_name14734383Mitochondrial Fusion · compound_name
- MolClass ID
- 29120
- InChIKey
- OLANKQQHIMCNCM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn3C(CC(=Nc3(c2(c1ccc(cc1)Cl)))c4ccco4)c5ccccc5
- Standard InChI
- InChI=1S/C23H18ClN3O/c1-15-22(17-9-11-18(24)12-10-17)23-25-19(21-8-5-13-28-21)14-20(27(23)26-15)16-6-3-2-4-7-16/h2-13,20H,14H2,1H3
- Stored Murcko scaffold
- n1cc(-c2ccccc2)c3N=C(c4occc4)CC(c5ccccc5)n13
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.
- 666158#10809
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.862 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.482
- 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 · 14734383
Mitochondrial Fusion
Dataset #19 · 14734383