Molecule card · MolClass #45756
849180
849180: 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
- 849180Mitochondrial Fusion · compound_name
- MolClass ID
- 45756
- InChIKey
- KYWVTLXWGCGHHH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCO1)c3c(O)nc2CCCCc2c3(O)
- Standard InChI
- InChI=1S/C15H20N2O4/c18-13-10-5-1-2-6-11(10)17-15(20)12(13)14(19)16-8-9-4-3-7-21-9/h9H,1-8H2,(H,16,19)(H2,17,18,20)
- Stored Murcko scaffold
- n1cc([CH]NCC2OCCC2)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.078
- 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 · 849180