Molecule card · MolClass #45656
3712818
3712818: 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
- 3712818Mitochondrial Fusion · compound_name
- MolClass ID
- 45656
- InChIKey
- WEILQNHDGRCJIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(cc1(C))C(=O)COC(=O)Cn2cnnn2
- Standard InChI
- InChI=1S/C14H16N4O3/c1-9-4-11(3)12(5-10(9)2)13(19)7-21-14(20)6-18-8-15-16-17-18/h4-5,8H,6-7H2,1-3H3
- Stored Murcko scaffold
- n1ncn(n1)C[CH]OC[CH]c2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.585
- 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 · 3712818