Molecule card · MolClass #51559
14736460
14736460: 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
- 14736460Mitochondrial Fusion · compound_name
- MolClass ID
- 51559
- InChIKey
- OTRIUFXWRGHKRY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc4c(c1)c2CCCCc2n4(CC(O)Cn3nc(C)c(c3(C))Br)
- Standard InChI
- InChI=1S/C21H26BrN3O/c1-13-8-9-20-18(10-13)17-6-4-5-7-19(17)24(20)11-16(26)12-25-15(3)21(22)14(2)23-25/h8-10,16,26H,4-7,11-12H2,1-3H3
- Stored Murcko scaffold
- n1cccn1CCCn2c3ccccc3c4c2CCCC4
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
- 2
- 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
- 42.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.871
- 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 · 14736460