Molecule card · MolClass #37402
861045
861045: 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
- 861045Mitochondrial Fusion · compound_name
- MolClass ID
- 37402
- InChIKey
- XRXXLNJDHFEFHF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C3CC(Nc2nc(N)nn23)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C18H18ClN5O/c1-25-16-5-3-2-4-13(16)15-10-14(11-6-8-12(19)9-7-11)21-18-22-17(20)23-24(15)18/h2-9,14-15H,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 · 861045