Molecule card · MolClass #40413
24816554
24816554: 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
- 24816554Mitochondrial Fusion · compound_name
- MolClass ID
- 40413
- InChIKey
- ONASIAJOWVZGTM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CSc3nnc2ccc(nn23)c4ccncc4
- Standard InChI
- InChI=1S/C17H13N5S/c1-2-4-13(5-3-1)12-23-17-20-19-16-7-6-15(21-22(16)17)14-8-10-18-11-9-14/h1-11H,12H2
- Stored Murcko scaffold
- n1nc2ccc(nn2c1SCc3ccccc3)-c4ccncc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.919
- 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 · 24816554