Molecule card · MolClass #42981
4264152
4264152: 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
- 4264152Mitochondrial Fusion · compound_name
- MolClass ID
- 42981
- InChIKey
- YATNJMZAZQUNKS-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(c4Cc2c(nc(NC(=O)c1ccco1)s2)c34)Br
- Standard InChI
- InChI=1S/C16H11BrN2O3S/c1-21-10-5-4-9(17)8-7-12-14(13(8)10)18-16(23-12)19-15(20)11-3-2-6-22-11/h2-6H,7H2,1H3,(H,18,19,20)
- Stored Murcko scaffold
- n1c(sc2c1-c3ccccc3C2)N[CH]c4occc4
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
- 3
- 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
- 92.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.6
- 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 · 4264152