Molecule card · MolClass #42222
22412080
22412080: 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
- 22412080Mitochondrial Fusion · compound_name
- MolClass ID
- 42222
- InChIKey
- AFRRBFMZGDDONN-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)N3OC2(C)(CCC3(C=C2))
- Standard InChI
- InChI=1S/C15H17NO3/c1-15-9-7-13(8-10-15)16(19-15)12-5-3-11(4-6-12)14(17)18-2/h3-7,9,13H,8,10H2,1-2H3
- Stored Murcko scaffold
- O1N(c2ccccc2)C3C=CC1CC3
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.
- 22411861#31765
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.713
- 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 · 22412080