Molecule card · MolClass #41025
856224
856224: 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
- 856224Mitochondrial Fusion · compound_name
- MolClass ID
- 41025
- InChIKey
- GBCQTBZAGQKBSG-UHFFFAOYSA-N
- Canonical SMILES
- CC3(Cc1cn(CCC#N)c2ccccc12)(OCCO3)
- Standard InChI
- InChI=1S/C16H18N2O2/c1-16(19-9-10-20-16)11-13-12-18(8-4-7-17)15-6-3-2-5-14(13)15/h2-3,5-6,12H,4,8-11H2,1H3
- Stored Murcko scaffold
- O1CCOC1Cc2c[nH]c3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.142
- 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 · 856224