Molecule card · MolClass #43248
22403517
22403517: 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
- 22403517Mitochondrial Fusion · compound_name
- MolClass ID
- 43248
- InChIKey
- RPPDOGWFJZOEQX-LVWGJNHUSA-N
- Canonical SMILES
- C=CCN4C(=CSC4(=C(C#N)c3nnc(N1CCOCC1)n3(c2ccccc2)))c5ccc(cc5)Br
- Standard InChI
- InChI=1S/C26H23BrN6OS/c1-2-12-32-23(19-8-10-20(27)11-9-19)18-35-25(32)22(17-28)24-29-30-26(31-13-15-34-16-14-31)33(24)21-6-4-3-5-7-21/h2-11,18H,1,12-16H2/b25-22-
- Stored Murcko scaffold
- n1nc(n(c1C=C2SC=C(N2)c3ccccc3)-c4ccccc4)N5CCOCC5
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
- 6
- 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
- 95.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 547.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.996
- 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 · 22403517