Molecule card · MolClass #47473
859447
859447: 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
- 859447Mitochondrial Fusion · compound_name
- MolClass ID
- 47473
- InChIKey
- ULCQBODKUQGBPV-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nnnc3(c2cc(ccc2(NC(=O)c1ccccc1))Br)
- Standard InChI
- InChI=1S/C15H12BrN5O/c1-21-14(18-19-20-21)12-9-11(16)7-8-13(12)17-15(22)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,22)
- Stored Murcko scaffold
- n1n[nH]c(n1)-c2ccccc2N[CH]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
- 5
- 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
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.193 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.932
- 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 · 859447