Molecule card · MolClass #41315
22402575
22402575: 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
- 22402575Mitochondrial Fusion · compound_name
- MolClass ID
- 41315
- InChIKey
- BKVGXDBRKXOZBR-GIJQJNRQSA-N
- Canonical SMILES
- CC(CC(=O)NC1CCCC1)=NNC(=O)Cc2csc(N)n2
- Standard InChI
- InChI=1S/C14H21N5O2S/c1-9(6-12(20)16-10-4-2-3-5-10)18-19-13(21)7-11-8-22-14(15)17-11/h8,10H,2-7H2,1H3,(H2,15,17)(H,16,20)(H,19,21)/b18-9+
- Stored Murcko scaffold
- N(=CC[CH]NC1CCCC1)N[CH]Cc2ncsc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.602
- 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 · 22402575