Molecule card · MolClass #40705
22413210
22413210: 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
- 22413210Mitochondrial Fusion · compound_name
- MolClass ID
- 40705
- InChIKey
- TZZBUGIBARZTFY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)n2cc3c(nnc(C)c3(n2))c4cccc(c4)Br
- Standard InChI
- InChI=1S/C19H15BrN4O/c1-12-18-17(19(22-21-12)13-4-3-5-14(20)10-13)11-24(23-18)15-6-8-16(25-2)9-7-15/h3-11H,1-2H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3cn(nc3c1)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.806
- 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 · 22413210