Molecule card · MolClass #52085
4259216
4259216: 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
- 4259216Mitochondrial Fusion · compound_name
- MolClass ID
- 52085
- InChIKey
- HSFLFTOBIAVHCT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C(C)C)c(c1)Oc3nnnn3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H18N4O/c1-12(2)15-10-9-13(3)11-16(15)22-17-18-19-20-21(17)14-7-5-4-6-8-14/h4-12H,1-3H3
- Stored Murcko scaffold
- n1nc(Oc2ccccc2)n(n1)-c3ccccc3
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.
- 575909#11147
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
- 52.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.38
- 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 · 4259216