Molecule card · MolClass #50325
17515430
17515430: 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
- 17515430Mitochondrial Fusion · compound_name
- MolClass ID
- 50325
- InChIKey
- HIGATEYZVFAQKO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)c4nnc5N(CCc2ccccc2)C(=O)c3ccccc3n45
- Standard InChI
- InChI=1S/C25H22N4O3/c1-31-18-12-13-20(22(16-18)32-2)23-26-27-25-28(15-14-17-8-4-3-5-9-17)24(30)19-10-6-7-11-21(19)29(23)25/h3-13,16H,14-15H2,1-2H3
- Stored Murcko scaffold
- n1nc2N([CH]c3ccccc3-n2c1-c4ccccc4)CCc5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.916
- 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 · 17515430