Molecule card · MolClass #45030
4246219
4246219: 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
- 4246219Mitochondrial Fusion · compound_name
- MolClass ID
- 45030
- InChIKey
- YTJAVXWZTLORKR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn3ncc2C(=O)Oc1ccccc1c23)Nc5nc4ccccc4s5
- Standard InChI
- InChI=1S/C19H12N4O3S/c24-16(22-19-21-13-6-2-4-8-15(13)27-19)10-23-17-11-5-1-3-7-14(11)26-18(25)12(17)9-20-23/h1-9H,10H2,(H,21,22,24)
- Stored Murcko scaffold
- n1cc2[CH]Oc3ccccc3-c2n1C[CH]Nc4nc5ccccc5s4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.754
- 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 · 4246219