Molecule card · MolClass #40015
3716808
3716808: 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
- 3716808Mitochondrial Fusion · compound_name
- MolClass ID
- 40015
- InChIKey
- DHJIOBQWVKWKQO-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2nc1ccccc1c2P(=O)(N3CCOCC3)N4CCOCC4
- Standard InChI
- InChI=1S/C18H27N4O3P/c1-2-7-22-18(16-5-3-4-6-17(16)19-22)26(23,20-8-12-24-13-9-20)21-10-14-25-15-11-21/h3-6H,2,7-15H2,1H3
- Stored Murcko scaffold
- n1[nH]c(c2ccccc12)P(N3CCOCC3)N4CCOCC4
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.
- 3711507#40013
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.559
- 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 · 3716808