Molecule card · MolClass #45092
7975708
7975708: 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
- 7975708Mitochondrial Fusion · compound_name
- MolClass ID
- 45092
- InChIKey
- YZFUHTPFQMYVRS-UHFFFAOYSA-N
- Canonical SMILES
- CCC3Oc4nc(nnc4(c1ccccc1N3(C(=O)c2ccccc2)))SC
- Standard InChI
- InChI=1S/C20H18N4O2S/c1-3-16-24(19(25)13-9-5-4-6-10-13)15-12-8-7-11-14(15)17-18(26-16)21-20(27-2)23-22-17/h4-12,16H,3H2,1-2H3
- Stored Murcko scaffold
- n1nc-2c(nc1)OCN([CH]c3ccccc3)c4ccccc24
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.
- 4242516#46766
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 93.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.26
- 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 · 7975708