Molecule card · MolClass #41825
24811440
24811440: 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
- 24811440Mitochondrial Fusion · compound_name
- MolClass ID
- 41825
- InChIKey
- OGPABCNRAOITBR-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(C)nc(c1(C#N))SCC[N+](C)(C)CC(=O)c2ccc(cc2)Br
- Standard InChI
- InChI=1S/C21H25BrN3O2S/c1-15-11-17(14-27-4)19(12-23)21(24-15)28-10-9-25(2,3)13-20(26)16-5-7-18(22)8-6-16/h5-8,11H,9-10,13-14H2,1-4H3/q+1
- Stored Murcko scaffold
- n1ccccc1SCC[NH2+]C[CH]c2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 463.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.103
- 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 · 24811440