Molecule card · MolClass #51443
14743545
14743545: 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
- 14743545Mitochondrial Fusion · compound_name
- MolClass ID
- 51443
- InChIKey
- APIUJQLXJPJERX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Cc1nc(c(C#N)c2CCCc12)N3CCN(CC3)C(=O)c4ccccc4
- Standard InChI
- InChI=1S/C24H28N4O/c1-17(2)15-22-20-10-6-9-19(20)21(16-25)23(26-22)27-11-13-28(14-12-27)24(29)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-15H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(cc1N3CCN([CH]c4ccccc4)CC3)CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.026
- 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 · 14743545