Molecule card · MolClass #27749
17411051
17411051: 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
- 17411051Antifungal Pump Inhibitors · compound_name17411051Mitochondrial Fusion · compound_name
- MolClass ID
- 27749
- InChIKey
- NYQWAIXBCOZOLQ-QGMBQPNBSA-N
- Canonical SMILES
- Oc2c(C=Nc1ccc(cc1)Cl)cnn2c3cccc(n3)Cl
- Standard InChI
- InChI=1S/C15H10Cl2N4O/c16-11-4-6-12(7-5-11)18-8-10-9-19-21(15(10)22)14-3-1-2-13(17)20-14/h1-9,22H/b18-8+
- Stored Murcko scaffold
- n1ccccc1-n2ncc(C=Nc3ccccc3)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.
- 17411133#39174
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.173 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.33
- 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 · 17411051
Mitochondrial Fusion
Dataset #19 · 17411051