Molecule card · MolClass #37778
24826747
24826747: 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
- 24826747Mitochondrial Fusion · compound_name
- MolClass ID
- 37778
- InChIKey
- NIVZTNPERHLOPR-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2C(Nc1nnc(n1C2(C)(O))C(F)(F)F)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H14BrF3N4O3/c1-14(25)9(11(24)26-2)10(7-3-5-8(16)6-4-7)20-13-22-21-12(23(13)14)15(17,18)19/h3-6,9-10,25H,1-2H3,(H,20,22)
- Stored Murcko scaffold
- n1nc2NC(c3ccccc3)CCn2c1
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.
- 24835194#30916
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.196 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.739
- 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 · 24826747