Molecule card · MolClass #47947
844127
844127: 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
- 844127Mitochondrial Fusion · compound_name
- MolClass ID
- 47947
- InChIKey
- NAIYVGFYYWQAIE-RMKNXTFCSA-N
- Canonical SMILES
- c1ccc(cc1)C=CCOCC#CCN2CCOCC2
- Standard InChI
- InChI=1S/C17H21NO2/c1-2-7-17(8-3-1)9-6-14-19-13-5-4-10-18-11-15-20-16-12-18/h1-3,6-9H,10-16H2/b9-6+
- Stored Murcko scaffold
- C(#CCN1CCOCC1)COCC=Cc2ccccc2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.113
- 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 · 844127