Molecule card · MolClass #50135
22405840
22405840: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22405840Mitochondrial Fusion · compound_name
- MolClass ID
- 50135
- InChIKey
- FBZQHQLFMWLDGK-RGVLZGJSSA-N
- Canonical SMILES
- Cn3c4ccccc4(nc3(NN=Cc1cc2ccccc2(nc1Cl)))
- Standard InChI
- InChI=1S/C18H14ClN5/c1-24-16-9-5-4-8-15(16)22-18(24)23-20-11-13-10-12-6-2-3-7-14(12)21-17(13)19/h2-11H,1H3,(H,22,23)/b20-11+
- Stored Murcko scaffold
- N(=Cc1cnc2ccccc2c1)Nc3nc4ccccc4[nH]3
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.
- 22403051#50214
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 55.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.791 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.246
- 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.
Mitochondrial Fusion
Dataset #19 · 22405840