Molecule card · MolClass #49034
24828166
24828166: 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
- 24828166Mitochondrial Fusion · compound_name
- MolClass ID
- 49034
- InChIKey
- UHLHPOAKYMBUPI-HMMYKYKNSA-N
- Canonical SMILES
- COc1cccc(c1)NC(NN=C2CC3CCC2(C)C3(C)(C))=S
- Standard InChI
- InChI=1S/C18H25N3OS/c1-17(2)12-8-9-18(17,3)15(10-12)20-21-16(23)19-13-6-5-7-14(11-13)22-4/h5-7,11-12H,8-10H2,1-4H3,(H2,19,21,23)/b20-15+
- Stored Murcko scaffold
- N(N[CH]Nc1ccccc1)=C2CC3CCC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.688
- 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 · 24828166