Molecule card · MolClass #52364
860979
860979: 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
- 860979Mitochondrial Fusion · compound_name
- MolClass ID
- 52364
- InChIKey
- GNTRTSSCLSZLOA-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=CO1)C(=O)NCCN2CCOCC2
- Standard InChI
- InChI=1S/C12H16N2O4/c15-11-2-1-10(9-18-11)12(16)13-3-4-14-5-7-17-8-6-14/h1-2,9H,3-8H2,(H,13,16)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]NCCN2CCOCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.806
- 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 · 860979