Molecule card · MolClass #36301
17504042
17504042: 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
- 17504042Mitochondrial Fusion · compound_name
- MolClass ID
- 36301
- InChIKey
- GXTWAXDCKTXFAL-UHFFFAOYSA-N
- Canonical SMILES
- CCCC3OC12(CCCCC1C(C#N)(C#N)C3(C#N)(C(=N)O2))
- Standard InChI
- InChI=1S/C16H18N4O2/c1-2-5-12-15(10-19)13(20)22-16(21-12)7-4-3-6-11(16)14(15,8-17)9-18/h11-12,20H,2-7H2,1H3
- Stored Murcko scaffold
- O1[CH]C2COC13CCCCC3C2
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
- 6
- 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
- 113.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.858
- 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 · 17504042