Molecule card · MolClass #43764
14727359
14727359: 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
- 14727359Mitochondrial Fusion · compound_name
- MolClass ID
- 43764
- InChIKey
- PARGEQAQDUDZEM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)N3C=CN(c2ccccc2)C3=S
- Standard InChI
- InChI=1S/C16H12N2OS/c19-15(13-7-3-1-4-8-13)18-12-11-17(16(18)20)14-9-5-2-6-10-14/h1-12H
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2C=CN([CH]2)c3ccccc3
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
- 3
- 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
- 55.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.907
- 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 · 14727359