Molecule card · MolClass #41458
4261875
4261875: 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
- 4261875Mitochondrial Fusion · compound_name
- MolClass ID
- 41458
- InChIKey
- BAIZGCLOUWAISR-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C3CC(Nc2ncnn23)c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C18H17ClN4O/c1-24-17-5-3-2-4-14(17)16-10-15(12-6-8-13(19)9-7-12)22-18-20-11-21-23(16)18/h2-9,11,15-16H,10H2,1H3,(H,20,21,22)
- 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
- 3
- 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
- 51.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.253
- 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 · 4261875