Molecule card · MolClass #52438
853611
853611: 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
- 853611Mitochondrial Fusion · compound_name
- MolClass ID
- 52438
- InChIKey
- HORGOPZNNRHDMI-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc(NCCCNC(=O)c1cnccn1)c(C#N)cc3(c2)
- Standard InChI
- InChI=1S/C19H18N6O/c1-13-3-4-16-14(9-13)10-15(11-20)18(25-16)23-5-2-6-24-19(26)17-12-21-7-8-22-17/h3-4,7-10,12H,2,5-6H2,1H3,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- n1ccnc(c1)[CH]NCCCNc2nc3ccccc3cc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.819
- 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 · 853611