Molecule card · MolClass #42020
24799508
24799508: 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
- 24799508Mitochondrial Fusion · compound_name
- MolClass ID
- 42020
- InChIKey
- NPUJEVDXNHQOFK-UHFFFAOYSA-N
- Canonical SMILES
- COC(c1ccccc1)c4nnc(CCC(=O)N(C)Cc2cccc(c2)n3cccn3)o4
- Standard InChI
- InChI=1S/C24H25N5O3/c1-28(17-18-8-6-11-20(16-18)29-15-7-14-25-29)22(30)13-12-21-26-27-24(32-21)23(31-2)19-9-4-3-5-10-19/h3-11,14-16,23H,12-13,17H2,1-2H3
- Stored Murcko scaffold
- n1nc(oc1Cc2ccccc2)CC[CH][N]Cc3cccc(c3)-n4nccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.621
- 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 · 24799508