Molecule card · MolClass #45174
4245020
4245020: 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
- 4245020Mitochondrial Fusion · compound_name
- MolClass ID
- 45174
- InChIKey
- YSXVYXGZUZSTKR-LFIBNONCSA-N
- Canonical SMILES
- CCSc3nc(O)c2c(N=C(C)C(=C(O)OC)C2(c1cccnc1))n3
- Standard InChI
- InChI=1S/C17H18N4O3S/c1-4-25-17-20-14-13(15(22)21-17)12(10-6-5-7-18-8-10)11(9(2)19-14)16(23)24-3/h5-8,12,23H,4H2,1-3H3,(H,20,21,22)/b16-11+
- Stored Murcko scaffold
- n1cnc2N=C[CH]C(c3cnccc3)c2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.251
- 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 · 4245020