Molecule card · MolClass #41149
865664
865664: 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
- 865664Mitochondrial Fusion · compound_name
- MolClass ID
- 41149
- InChIKey
- VPFDECUXRHIGJJ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(Cc3nc4oc1c(ncnc1S)c4(cc3(CO2)))
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-14(2)4-9-7(5-18-14)3-8-10-11(19-12(8)17-9)13(20)16-6-15-10/h3,6H,4-5H2,1-2H3,(H,15,16,20)
- Stored Murcko scaffold
- n1cnc2c(oc3nc4c(cc32)COCC4)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.68
- 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 · 865664