Molecule card · MolClass #36603
852619
852619: 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
- 852619Mitochondrial Fusion · compound_name
- MolClass ID
- 36603
- InChIKey
- PYGKQVPPAUWISY-UHFFFAOYSA-N
- Canonical SMILES
- CCN3CCCC3(CNC(=O)c1c(O)nc2CCCCc2(c1(O)))
- Standard InChI
- InChI=1S/C17H25N3O3/c1-2-20-9-5-6-11(20)10-18-16(22)14-15(21)12-7-3-4-8-13(12)19-17(14)23/h11H,2-10H2,1H3,(H,18,22)(H2,19,21,23)
- Stored Murcko scaffold
- n1cc([CH]NCC2NCCC2)cc3c1CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.544
- 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 · 852619