Molecule card · MolClass #33529
24808286
24808286: 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
- 24808286Antifungal Pump Inhibitors · compound_name24808286Mitochondrial Fusion · compound_name
- MolClass ID
- 33529
- InChIKey
- COQXSRCZXFNFBG-RMKNXTFCSA-N
- Canonical SMILES
- c1ccn3c(c1)cnc3(C=Cc2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C15H11ClN2/c16-13-7-4-12(5-8-13)6-9-15-17-11-14-3-1-2-10-18(14)15/h1-11H/b9-6+
- Stored Murcko scaffold
- n1cc2ccccn2c1C=Cc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.715 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.532
- 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 · 24808286
Mitochondrial Fusion
Dataset #19 · 24808286