Molecule card · MolClass #43461
14729662
14729662: 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
- 14729662Mitochondrial Fusion · compound_name
- MolClass ID
- 43461
- InChIKey
- NLINGGCQUVARNS-UHFFFAOYSA-N
- Canonical SMILES
- C1CNCCOCCNCCN1
- Standard InChI
- InChI=1S/C8H19N3O/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2
- Stored Murcko scaffold
- O1CCNCCNCCNCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 173.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.348
- 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 · 14729662