Molecule card · MolClass #39227
858375
858375: 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
- 858375Mitochondrial Fusion · compound_name
- MolClass ID
- 39227
- InChIKey
- PDZZVJDYPLUTHA-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c4N=CN(CC(=O)c1ccc(cc1)Br)C(=O)c4(c3CCCn23)
- Standard InChI
- InChI=1S/C18H13BrN4O2/c19-12-5-3-11(4-6-12)15(24)9-22-10-21-17-14(8-20)23-7-1-2-13(23)16(17)18(22)25/h3-6,10H,1-2,7,9H2
- Stored Murcko scaffold
- N1=CN([CH]c2c1cn3c2CCC3)C[CH]c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.451
- 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 · 858375