Molecule card · MolClass #46329
3712823
3712823: 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
- 3712823Mitochondrial Fusion · compound_name
- MolClass ID
- 46329
- InChIKey
- MCYFPKOKVIGZCE-UHFFFAOYSA-N
- Canonical SMILES
- N#CC=1C(=NP(=NC=1N2CCOCC2)(N3CCOCC3)N4CCOCC4)c5ccccc5
- Standard InChI
- InChI=1S/C22H29N6O3P/c23-18-20-21(19-4-2-1-3-5-19)24-32(27-8-14-30-15-9-27,28-10-16-31-17-11-28)25-22(20)26-6-12-29-13-7-26/h1-5H,6-17H2
- Stored Murcko scaffold
- n1c(cc(np1(N2CCOCC2)N3CCOCC3)N4CCOCC4)-c5ccccc5
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.402
- 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 · 3712823