Molecule card · MolClass #52407
857537
857537: 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
- 857537Mitochondrial Fusion · compound_name
- MolClass ID
- 52407
- InChIKey
- MKEZOJLQMBGBIJ-UHFFFAOYSA-N
- Canonical SMILES
- CCN5C(=N)N(CC(=O)C23(CC1CC(CC(C1)C2)C3))c4ccccc45
- Standard InChI
- InChI=1S/C21H27N3O/c1-2-23-17-5-3-4-6-18(17)24(20(23)22)13-19(25)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,22H,2,7-13H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]N2C[CH]C34CC5CC(CC(C5)C3)C4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.459 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.784
- 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 · 857537