Molecule card · MolClass #52523
843985
843985: 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
- 843985Mitochondrial Fusion · compound_name
- MolClass ID
- 52523
- InChIKey
- ALACAGPUZXXAJG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCN(CC3)c4nc(C)cc(C)n4
- Standard InChI
- InChI=1S/C24H33N5O/c1-17-5-6-18(2)22(15-17)27-11-13-28(14-12-27)23(30)21-7-9-29(10-8-21)24-25-19(3)16-20(4)26-24/h5-6,15-16,21H,7-14H2,1-4H3
- Stored Murcko scaffold
- n1cccnc1N2CCC([CH]N3CCN(c4ccccc4)CC3)CC2
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.
- 852927#52448
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.553 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.858
- 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 · 843985