Molecule card · MolClass #45726
864601
864601: 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
- 864601Mitochondrial Fusion · compound_name
- MolClass ID
- 45726
- InChIKey
- MVNZAICSUAMHKQ-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)CSc4nc2c(c1CCCCc1s2)c3ncnn34
- Standard InChI
- InChI=1S/C13H13N5OS2/c14-9(19)5-20-13-17-12-10(11-15-6-16-18(11)13)7-3-1-2-4-8(7)21-12/h6H,1-5H2,(H2,14,19)
- Stored Murcko scaffold
- n1cnn2cnc3sc4c(c3c12)CCCC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.371
- 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 · 864601