Molecule card · MolClass #44404
22411663
22411663: 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
- 22411663Mitochondrial Fusion · compound_name
- MolClass ID
- 44404
- InChIKey
- PEBIBWVFVFOZCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(N=C2C=CC=CN12)OC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C15H10N2O3/c18-14-10-13(16-12-8-4-5-9-17(12)14)20-15(19)11-6-2-1-3-7-11/h1-10H
- Stored Murcko scaffold
- N=1C(O[CH]c2ccccc2)=C[CH]N3C=CC=CC13
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
- 5
- 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
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.57
- 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 · 22411663