Molecule card · MolClass #46614
24829899
24829899: 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
- 24829899Mitochondrial Fusion · compound_name
- MolClass ID
- 46614
- InChIKey
- PTJHKLJEBVYQSK-UHFFFAOYSA-N
- Canonical SMILES
- CC(OC(=O)c1ccc(o1)Br)C(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C19H18BrN3O5/c1-11-16(18(25)23(22(11)3)13-7-5-4-6-8-13)21-17(24)12(2)27-19(26)14-9-10-15(20)28-14/h4-10,12H,1-3H3,(H,21,24)
- Stored Murcko scaffold
- o1cccc1[CH]OC[CH]NC2=CNN([CH]2)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.783
- 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 · 24829899