Molecule card · MolClass #50223
22403067
22403067: 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
- 22403067Mitochondrial Fusion · compound_name
- MolClass ID
- 50223
- InChIKey
- ZSELRZSGXAOTPN-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)Nc3nc(nc2ccccc23)c4cccs4
- Standard InChI
- InChI=1S/C19H15N3OS/c1-23-14-7-4-6-13(12-14)20-18-15-8-2-3-9-16(15)21-19(22-18)17-10-5-11-24-17/h2-12H,1H3,(H,20,21,22)
- Stored Murcko scaffold
- n1c(nc(Nc2ccccc2)c3ccccc13)-c4sccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.03
- 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 · 22403067