Molecule card · MolClass #39545
17407325
17407325: 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
- 17407325Mitochondrial Fusion · compound_name
- MolClass ID
- 39545
- InChIKey
- KLAWNELUVVBFGB-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1ccccc1C4(c2ccccc2)(c3ccccc3)
- Standard InChI
- InChI=1S/C20H15NO/c22-19-20(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-18(17)21-19/h1-14H,(H,21,22)
- Stored Murcko scaffold
- c1ccc(cc1)C2([CH]Nc3ccccc32)c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.613
- 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 · 17407325