Molecule card · MolClass #29410
17409394
17409394: 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
- 17409394Antifungal Pump Inhibitors · compound_name17409394Mitochondrial Fusion · compound_name
- MolClass ID
- 29410
- InChIKey
- ALZIGXJWEGUJRY-UHFFFAOYSA-N
- Canonical SMILES
- CCn2c3cc(c(cc3(nc2(c1cccnc1Cl)))Cl)Cl
- Standard InChI
- InChI=1S/C14H10Cl3N3/c1-2-20-12-7-10(16)9(15)6-11(12)19-14(20)8-4-3-5-18-13(8)17/h3-7H,2H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ccccc3[nH]2
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.609 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.7
- 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 · 17409394
Mitochondrial Fusion
Dataset #19 · 17409394