Molecule card · MolClass #52412
858144
858144: 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
- 858144Mitochondrial Fusion · compound_name
- MolClass ID
- 52412
- InChIKey
- UPQYIVGYYNJKIC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCn2c(nc1c2(C(=O)N(C)C(=O)N1(C)))N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C23H32N6O2/c1-4-5-6-10-13-29-19-20(25(2)23(31)26(3)21(19)30)24-22(29)28-16-14-27(15-17-28)18-11-8-7-9-12-18/h7-9,11-12H,4-6,10,13-17H2,1-3H3
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)N3CCN(c4ccccc4)CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.54 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.087
- 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 · 858144