Molecule card · MolClass #39934
22405895
22405895: 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
- 22405895Mitochondrial Fusion · compound_name
- MolClass ID
- 39934
- InChIKey
- DXWLEKOGQNOELF-GZTJUZNOSA-N
- Canonical SMILES
- Cc2ccccc2(N=CC=C1OC(C)(C)C(C)(C)O1)
- Standard InChI
- InChI=1S/C16H21NO2/c1-12-8-6-7-9-13(12)17-11-10-14-18-15(2,3)16(4,5)19-14/h6-11H,1-5H3/b17-11+
- Stored Murcko scaffold
- N(=CC=C1OCCO1)c2ccccc2
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.112
- 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 · 22405895