Molecule card · MolClass #48063
24823506
24823506: 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
- 24823506Mitochondrial Fusion · compound_name
- MolClass ID
- 48063
- InChIKey
- IJCSFYSPCKRNGU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)N=Nc2c(O)n(C)c1ccc(cc12)Br)N4C=Nc3ccccc3C4(=O)
- Standard InChI
- InChI=1S/C20H16BrN5O3/c1-11(26-10-22-15-6-4-3-5-13(15)19(26)28)18(27)24-23-17-14-9-12(21)7-8-16(14)25(2)20(17)29/h3-11,29H,1-2H3
- Stored Murcko scaffold
- N(=Nc1c[nH]c2ccccc12)[CH]CN3C=Nc4ccccc4[CH]3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.482
- 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 · 24823506