Molecule card · MolClass #52029
4265709
4265709: 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
- 4265709Mitochondrial Fusion · compound_name
- MolClass ID
- 52029
- InChIKey
- BYJYAJXBLJXBPO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccco1)c2cccnc2c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C18H13N3O2S/c22-17(20-11-12-5-4-10-23-12)13-6-3-9-19-16(13)18-21-14-7-1-2-8-15(14)24-18/h1-10H,11H2,(H,20,22)
- Stored Murcko scaffold
- n1cccc([CH]NCc2occc2)c1-c3nc4ccccc4s3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.153
- 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 · 4265709