Molecule card · MolClass #41294
4261870
4261870: 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
- 4261870Mitochondrial Fusion · compound_name
- MolClass ID
- 41294
- InChIKey
- WKXPCJKIDNWPNF-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN2C=Nc3c(C#N)c1CCCCCn1c3(C2(=O))
- Standard InChI
- InChI=1S/C15H16N4O3/c1-22-12(20)8-18-9-17-13-10(7-16)11-5-3-2-4-6-19(11)14(13)15(18)21/h9H,2-6,8H2,1H3
- Stored Murcko scaffold
- n1cnc2cc3n(c2c1)CCCCC3
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.
- 14734578#42114
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.328
- 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 · 4261870