Molecule card · MolClass #37254
847648
847648: 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
- 847648Mitochondrial Fusion · compound_name
- MolClass ID
- 37254
- InChIKey
- BPGIYMVEJAEXBK-UHFFFAOYSA-N
- Canonical SMILES
- COCCn3nnnc3(CN1CCN2CCCC2(C1))
- Standard InChI
- InChI=1S/C12H22N6O/c1-19-8-7-18-12(13-14-15-18)10-16-5-6-17-4-2-3-11(17)9-16/h11H,2-10H2,1H3
- Stored Murcko scaffold
- n1n[nH]c(n1)CN2CCN3CCCC3C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.033
- 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 · 847648