Molecule card · MolClass #37754
24811225
24811225: 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
- 24811225Mitochondrial Fusion · compound_name
- MolClass ID
- 37754
- InChIKey
- ICAUDEPALWVZKH-UHFFFAOYSA-N
- Canonical SMILES
- CCc4ccc(C2C(C#N)=C(N)N(C=1CC(C)(C)CC(=O)C=12)N3CCOCC3)s4
- Standard InChI
- InChI=1S/C22H28N4O2S/c1-4-14-5-6-18(29-14)19-15(13-23)21(24)26(25-7-9-28-10-8-25)16-11-22(2,3)12-17(27)20(16)19/h5-6,19H,4,7-12,24H2,1-3H3
- Stored Murcko scaffold
- O1CCN(N2C=CC(c3sccc3)C=4[CH]CCCC42)CC1
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.
- 22404655#39377
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.55 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.552
- 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 · 24811225