Molecule card · MolClass #46251
24828596
24828596: 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
- 24828596Mitochondrial Fusion · compound_name
- MolClass ID
- 46251
- InChIKey
- CFHWAVVAKZUYKT-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(cc1P(N2CCOCC2)(N3CCOCC3)=S)P(=O)(N4CCOCC4)N5CCOCC5
- Standard InChI
- InChI=1S/C21H37N5O5P2S/c1-22-19-20(32(27,23-2-10-28-11-3-23)24-4-12-29-13-5-24)18-21(22)33(34,25-6-14-30-15-7-25)26-8-16-31-17-9-26/h18-19H,2-17H2,1H3
- Stored Murcko scaffold
- O1CCN(P(c2c[nH]c(c2)P(N3CCOCC3)N4CCOCC4)N5CCOCC5)CC1
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.
- 24828732#46294
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 533.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.045
- 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 · 24828596