Molecule card · MolClass #47491
4254536
4254536: 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
- 4254536Mitochondrial Fusion · compound_name
- MolClass ID
- 47491
- InChIKey
- MCAZWYQPWRTUNO-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nc3n(n2)c(cs3)c4ccccc4
- Standard InChI
- InChI=1S/C17H13N3OS/c1-21-14-9-7-13(8-10-14)16-18-17-20(19-16)15(11-22-17)12-5-3-2-4-6-12/h2-11H,1H3
- Stored Murcko scaffold
- n1c(nn2c1scc2-c3ccccc3)-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
- 2
- 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
- 67.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.595
- 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 · 4254536