Molecule card · MolClass #45733
16953170
16953170: 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
- 16953170Mitochondrial Fusion · compound_name
- MolClass ID
- 45733
- InChIKey
- WVJUVTHUJZABDA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)n3nc(C)c2c(C)c(C)c(C)nc23
- Standard InChI
- InChI=1S/C16H19N5/c1-8-7-9(2)18-16(17-8)21-15-14(13(6)20-21)11(4)10(3)12(5)19-15/h7H,1-6H3
- Stored Murcko scaffold
- n1cccnc1-n2ncc3cccnc32
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.
- 3717014#30142
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.219
- 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 · 16953170