Molecule card · MolClass #42172
4241131
4241131: 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
- 4241131Mitochondrial Fusion · compound_name
- MolClass ID
- 42172
- InChIKey
- SZZBRBACJAEQMR-UHFFFAOYSA-N
- Canonical SMILES
- OC1CC3CCC1N(Cc2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C14H17NO2/c16-13-8-11-6-7-12(13)15(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C3CCC2CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.281
- 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 · 4241131