Molecule card · MolClass #50148
22406106
22406106: 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
- 22406106Mitochondrial Fusion · compound_name
- MolClass ID
- 50148
- InChIKey
- LXQCSZJGSMDNLU-RXFJDIBSSA-N
- Canonical SMILES
- C=CCN=C2N(N=Cc1ccccn1)C(=CS2)c3ccccc3
- Standard InChI
- InChI=1S/C18H16N4S/c1-2-11-20-18-22(21-13-16-10-6-7-12-19-16)17(14-23-18)15-8-4-3-5-9-15/h2-10,12-14H,1,11H2/b20-18-,21-13+
- Stored Murcko scaffold
- n1ccccc1C=NN2[CH]SC=C2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.033
- 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 · 22406106