Molecule card · MolClass #37816
859715
859715: 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
- 859715Mitochondrial Fusion · compound_name
- MolClass ID
- 37816
- InChIKey
- AXBMNUDRRFIDSU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nc4n(n2)C(=O)CC(c3ccco3)S4
- Standard InChI
- InChI=1S/C16H13N3O3S/c1-21-11-6-4-10(5-7-11)15-17-16-19(18-15)14(20)9-13(23-16)12-3-2-8-22-12/h2-8,13H,9H2,1H3
- Stored Murcko scaffold
- n1c(nn2[CH]CC(Sc12)c3occc3)-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.
No other molecules currently have this stored scaffold.
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
- 95.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.99
- 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 · 859715