Molecule card · MolClass #47218
24822001
24822001: 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
- 24822001Mitochondrial Fusion · compound_name
- MolClass ID
- 47218
- InChIKey
- UAFPPQJTDRLTQO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnc1c(cnn1(C))c3(NCCCn2ccnc2)
- Standard InChI
- InChI=1S/C16H20N6O2/c1-3-24-16(23)13-9-19-15-12(10-20-21(15)2)14(13)18-5-4-7-22-8-6-17-11-22/h6,8-11H,3-5,7H2,1-2H3,(H,18,19)
- Stored Murcko scaffold
- n1ccn(c1)CCCNc2ccnc3[nH]ncc32
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 24822001