Molecule card · MolClass #39024
3717875
3717875: 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
- 3717875Mitochondrial Fusion · compound_name
- MolClass ID
- 39024
- InChIKey
- YRYXHWUKSFQKBT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)OCc2nnc(o2)SCC3=CC(=O)N4C=C(C=CC4(=N3))Br
- Standard InChI
- InChI=1S/C19H15BrN4O3S/c1-12-3-2-4-15(7-12)26-10-17-22-23-19(27-17)28-11-14-8-18(25)24-9-13(20)5-6-16(24)21-14/h2-9H,10-11H2,1H3
- Stored Murcko scaffold
- n1nc(oc1SCC=2N=C3C=CC=CN3[CH]C2)COc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.848
- 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 · 3717875