Molecule card · MolClass #36474
24825138
24825138: 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
- 24825138Mitochondrial Fusion · compound_name
- MolClass ID
- 36474
- InChIKey
- JKNZJBJIXWMYIL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1C(=O)C2CC=CCC2(C1(=O)))OCC3=CC(=O)N4C=C(C=CC4(=N3))Br
- Standard InChI
- InChI=1S/C19H16BrN3O5/c20-11-5-6-15-21-12(7-16(24)22(15)8-11)10-28-17(25)9-23-18(26)13-3-1-2-4-14(13)19(23)27/h1-2,5-8,13-14H,3-4,9-10H2
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CO[CH]CN3[CH]C4CC=CCC4[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.093
- 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 · 24825138