Molecule card · MolClass #41553
14721393
14721393: 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
- 14721393Mitochondrial Fusion · compound_name
- MolClass ID
- 41553
- InChIKey
- JMLNXNGLKMEXFL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nn(C)c(C)c1N2C(=O)c3cccc4c(ccc(C2(=O))c34)Br
- Standard InChI
- InChI=1S/C18H14BrN3O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,1-3H3
- Stored Murcko scaffold
- n1cc(c[nH]1)N2[CH]c3cccc4cccc([CH]2)c43
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.081
- 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 · 14721393