Molecule card · MolClass #31586
22412785
22412785: 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
- 22412785Antifungal Pump Inhibitors · compound_name22412785Mitochondrial Fusion · compound_name
- MolClass ID
- 31586
- InChIKey
- GFSXIRHTRWGOOO-UHFFFAOYSA-N
- Canonical SMILES
- Cc2noc(O)c2(N=Nc1c(cccc1Cl)Cl)
- Standard InChI
- InChI=1S/C10H7Cl2N3O2/c1-5-8(10(16)17-15-5)13-14-9-6(11)3-2-4-7(9)12/h2-4,16H,1H3
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2cnoc2
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.
- 24831099#42277
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.088 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.698
- 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 · 22412785
Mitochondrial Fusion
Dataset #19 · 22412785