Molecule card · MolClass #42484
17408034
17408034: 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
- 17408034Mitochondrial Fusion · compound_name
- MolClass ID
- 42484
- InChIKey
- BKZBWUIRJXTQEP-GZTJUZNOSA-N
- Canonical SMILES
- CC(CC(=O)NC1CCCC1)=NNC(=O)Cc2cccs2
- Standard InChI
- InChI=1S/C15H21N3O2S/c1-11(9-14(19)16-12-5-2-3-6-12)17-18-15(20)10-13-7-4-8-21-13/h4,7-8,12H,2-3,5-6,9-10H2,1H3,(H,16,19)(H,18,20)/b17-11+
- Stored Murcko scaffold
- N(=CC[CH]NC1CCCC1)N[CH]Cc2sccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.585
- 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 · 17408034