Molecule card · MolClass #39106
7967061
7967061: 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
- 7967061Mitochondrial Fusion · compound_name
- MolClass ID
- 39106
- InChIKey
- SPYWQXCQFMIFEN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3CC(Nc2nc(N)nn23)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C18H18ClN5O/c1-25-14-4-2-3-12(9-14)16-10-15(11-5-7-13(19)8-6-11)21-18-22-17(20)23-24(16)18/h2-9,15-16H,10H2,1H3,(H3,20,21,22,23)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.919
- 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 · 7967061