Molecule card · MolClass #39641
3712215
3712215: 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
- 3712215Mitochondrial Fusion · compound_name
- MolClass ID
- 39641
- InChIKey
- AIQYSLMWCIICFG-UHFFFAOYSA-N
- Canonical SMILES
- OC2CC(NC1(CCCCC1)C2)c3ccco3
- Standard InChI
- InChI=1S/C14H21NO2/c16-11-9-12(13-5-4-8-17-13)15-14(10-11)6-2-1-3-7-14/h4-5,8,11-12,15-16H,1-3,6-7,9-10H2
- Stored Murcko scaffold
- o1cccc1C2NC3(CCCCC3)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.99
- 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 · 3712215