Molecule card · MolClass #42727
851152
851152: 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
- 851152Mitochondrial Fusion · compound_name
- MolClass ID
- 42727
- InChIKey
- NHVPJQAUIKQSOA-UHFFFAOYSA-N
- Canonical SMILES
- COc2ncccc2(C(=O)NCC(CC(=O)O)c1ccccc1)
- Standard InChI
- InChI=1S/C17H18N2O4/c1-23-17-14(8-5-9-18-17)16(22)19-11-13(10-15(20)21)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3,(H,19,22)(H,20,21)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NCCc2ccccc2
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.
- 14744833#48383
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.096
- 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 · 851152