Molecule card · MolClass #44629
4250214
4250214: 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
- 4250214Mitochondrial Fusion · compound_name
- MolClass ID
- 44629
- InChIKey
- QTWHSFJGDQPLQY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1N=Cn2c3ccccc3(cc2(C1(=O))))NCCC4=CCCCC4
- Standard InChI
- InChI=1S/C20H22N4O2/c25-19(21-11-10-15-6-2-1-3-7-15)13-24-20(26)18-12-16-8-4-5-9-17(16)23(18)14-22-24/h4-6,8-9,12,14H,1-3,7,10-11,13H2,(H,21,25)
- Stored Murcko scaffold
- N1=Cn2c(cc3ccccc32)[CH]N1C[CH]NCCC4=CCCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.595
- 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 · 4250214