Molecule card · MolClass #30134
22409078
22409078: 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
- 22409078Antifungal Pump Inhibitors · compound_name22409078Mitochondrial Fusion · compound_name
- MolClass ID
- 30134
- InChIKey
- HSVQBLJJVBOREI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(Nc1nc(c(cc1Cl)Cl)Cl)n(n2)c3ccccc3
- Standard InChI
- InChI=1S/C15H11Cl3N4/c1-9-7-13(22(21-9)10-5-3-2-4-6-10)19-15-12(17)8-11(16)14(18)20-15/h2-8H,1H3,(H,19,20)
- Stored Murcko scaffold
- n1ccccc1Nc2ccnn2-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.634 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.479
- 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 · 22409078
Mitochondrial Fusion
Dataset #19 · 22409078