Molecule card · MolClass #43335
24837491
24837491: 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
- 24837491Mitochondrial Fusion · compound_name
- MolClass ID
- 43335
- InChIKey
- BWRSCUXIIDAKRO-GXDHUFHOSA-N
- Canonical SMILES
- CN1CCCC(C1)OC(=O)C(C#N)=Cc2ccccc2
- Standard InChI
- InChI=1S/C16H18N2O2/c1-18-9-5-8-15(12-18)20-16(19)14(11-17)10-13-6-3-2-4-7-13/h2-4,6-7,10,15H,5,8-9,12H2,1H3/b14-10+
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)C2CNCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.267
- 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 · 24837491