Molecule card · MolClass #38189
857057
857057: 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
- 857057Mitochondrial Fusion · compound_name
- MolClass ID
- 38189
- InChIKey
- SINOSSINPUUMEM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)Nc2ncnc3Oc4ccccc4(C=Nc23)
- Standard InChI
- InChI=1S/C17H12N4O/c1-2-7-13(8-3-1)21-16-15-17(20-11-19-16)22-14-9-5-4-6-12(14)10-18-15/h1-11H,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3N=Cc4ccccc4Oc13
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
- 4
- 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
- 59.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.21
- 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 · 857057