Molecule card · MolClass #46739
3716164
3716164: 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
- 3716164Mitochondrial Fusion · compound_name
- MolClass ID
- 46739
- InChIKey
- RAXDIWDRBDBCLJ-UHFFFAOYSA-N
- Canonical SMILES
- Cn4cccc4(C(N=P(C1CCCCC1)(N2CCOCC2)N3CCOCC3)=S)
- Standard InChI
- InChI=1S/C20H33N4O2PS/c1-22-9-5-8-19(22)20(28)21-27(18-6-3-2-4-7-18,23-10-14-25-15-11-23)24-12-16-26-17-13-24/h5,8-9,18H,2-4,6-7,10-17H2,1H3
- Stored Murcko scaffold
- N([CH]c1ccc[nH]1)=P(N2CCOCC2)(N3CCOCC3)C4CCCCC4
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
- 5
- 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
- 84.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.438
- 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 · 3716164