Molecule card · MolClass #32831
22400479
22400479: 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
- 22400479Antifungal Pump Inhibitors · compound_name22400479Mitochondrial Fusion · compound_name
- MolClass ID
- 32831
- InChIKey
- APLGJQHPGDVEFW-MOSHPQCFSA-N
- Canonical SMILES
- CCC(=NCc1ccc(c(c1)Cl)Cl)c2nc(oc2(O))c3ccco3
- Standard InChI
- InChI=1S/C17H14Cl2N2O3/c1-2-13(20-9-10-5-6-11(18)12(19)8-10)15-17(22)24-16(21-15)14-4-3-7-23-14/h3-8,22H,2,9H2,1H3/b20-13-
- Stored Murcko scaffold
- N(=Cc1nc(oc1)-c2occc2)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.861
- 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 · 22400479
Mitochondrial Fusion
Dataset #19 · 22400479