Molecule card · MolClass #43367
845815
845815: 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
- 845815Mitochondrial Fusion · compound_name
- MolClass ID
- 43367
- InChIKey
- NLHWMEWMHJEJLD-UHFFFAOYSA-N
- Canonical SMILES
- CC(c1ccccc1)n2cc(nn2)C(=O)NCCN3CCOCC3
- Standard InChI
- InChI=1S/C17H23N5O2/c1-14(15-5-3-2-4-6-15)22-13-16(19-20-22)17(23)18-7-8-21-9-11-24-12-10-21/h2-6,13-14H,7-12H2,1H3,(H,18,23)
- Stored Murcko scaffold
- n1nn(cc1[CH]NCCN2CCOCC2)Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.067
- 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 · 845815