Molecule card · MolClass #39125
861644
861644: 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
- 861644Mitochondrial Fusion · compound_name
- MolClass ID
- 39125
- InChIKey
- CIVUIMKTBGAJBH-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc3cc(Oc2cccc1cccnc12)c(cc3(C#N))n5nnc4ccccc45
- Standard InChI
- InChI=1S/C23H12N6O/c24-13-16-11-20(29-19-8-2-1-7-18(19)27-28-29)22(12-17(16)14-25)30-21-9-3-5-15-6-4-10-26-23(15)21/h1-12H
- Stored Murcko scaffold
- n1nn(c2ccccc12)-c3ccccc3Oc4cccc5cccnc45
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
- 5
- 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
- 100.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.6
- 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 · 861644