Molecule card · MolClass #33017
22407214
22407214: 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
- 22407214Antifungal Pump Inhibitors · compound_name22407214Mitochondrial Fusion · compound_name
- MolClass ID
- 33017
- InChIKey
- DXLKNLJOBCORBO-ZHACJKMWSA-N
- Canonical SMILES
- c1ccc(cc1)C=Cc2nnc3c4ccccc4(ncn23)
- Standard InChI
- InChI=1S/C17H12N4/c1-2-6-13(7-3-1)10-11-16-19-20-17-14-8-4-5-9-15(14)18-12-21(16)17/h1-12H/b11-10+
- Stored Murcko scaffold
- n1nc2c3ccccc3ncn2c1C=Cc4ccccc4
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.
- 22406943#43060
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.311
- 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 · 22407214
Mitochondrial Fusion
Dataset #19 · 22407214