Molecule card · MolClass #41655
866125
866125: 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
- 866125Mitochondrial Fusion · compound_name
- MolClass ID
- 41655
- InChIKey
- NOBBCCRPBZATBL-UHFFFAOYSA-N
- Canonical SMILES
- NC=5Nc2nc1ccccc1n2C3(CCN(CC3)Cc4ccccc4)N=5
- Standard InChI
- InChI=1S/C20H22N6/c21-18-23-19-22-16-8-4-5-9-17(16)26(19)20(24-18)10-12-25(13-11-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H3,21,22,23,24)
- Stored Murcko scaffold
- N1=CNc2nc3ccccc3n2C14CCN(Cc5ccccc5)CC4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.127
- 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 · 866125