Molecule card · MolClass #44088
856532
856532: 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
- 856532Mitochondrial Fusion · compound_name
- MolClass ID
- 44088
- InChIKey
- NFVGRVXAXZDUKO-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3C(C#N)=C(N)C1(CCCC1)c3(cc2(OC))
- Standard InChI
- InChI=1S/C16H18N2O2/c1-19-13-7-10-11(9-17)15(18)16(5-3-4-6-16)12(10)8-14(13)20-2/h7-8H,3-6,18H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)C=CC23CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.457
- 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 · 856532