Molecule card · MolClass #40747
844305
844305: 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
- 844305Mitochondrial Fusion · compound_name
- MolClass ID
- 40747
- InChIKey
- ILCIRAGSNQDBPD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1=CC=CN2C(=O)c3ccccc3(N=C12)
- Standard InChI
- InChI=1S/C13H8N2O3/c16-12-8-4-1-2-6-10(8)14-11-9(13(17)18)5-3-7-15(11)12/h1-7H,(H,17,18)
- Stored Murcko scaffold
- N=1c2ccccc2[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.
- 112022-09-0#6097
- 24831706#29522
- 14737913#39420
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.785
- 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 · 844305