Molecule card · MolClass #52223
4240480
4240480: 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
- 4240480Mitochondrial Fusion · compound_name
- MolClass ID
- 52223
- InChIKey
- SBUZRPHSJBKVMF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)CN3C=Nc2c(cnn2C(C)(C)C)C3(=O)
- Standard InChI
- InChI=1S/C18H22N4O/c1-12-6-7-13(2)14(8-12)10-21-11-19-16-15(17(21)23)9-20-22(16)18(3,4)5/h6-9,11H,10H2,1-5H3
- Stored Murcko scaffold
- n1cc2[CH]N(C=Nc2[nH]1)Cc3ccccc3
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.
- 85146141#28193
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.986
- 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 · 4240480