Molecule card · MolClass #49057
24827161
24827161: 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
- 24827161Mitochondrial Fusion · compound_name
- MolClass ID
- 49057
- InChIKey
- IIRMCTVTKUCPIJ-FYJGNVAPSA-N
- Canonical SMILES
- CC3(C)(C2CC=C(C=NNC(NCCc1ccccc1)=S)C3(C2))
- Standard InChI
- InChI=1S/C19H25N3S/c1-19(2)16-9-8-15(17(19)12-16)13-21-22-18(23)20-11-10-14-6-4-3-5-7-14/h3-8,13,16-17H,9-12H2,1-2H3,(H2,20,22,23)/b21-13+
- Stored Murcko scaffold
- N(=CC1=CCC2CC1C2)N[CH]NCCc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.751
- 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 · 24827161