Molecule card · MolClass #50273
17517026
17517026: 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
- 17517026Mitochondrial Fusion · compound_name
- MolClass ID
- 50273
- InChIKey
- PJDVXTSULBUVCT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CO)N1C(C)=CC(C=C1(C))=Cc4[n+](Cc2ccccc2)c3ccccc3s4
- Standard InChI
- InChI=1S/C26H29N2OS/c1-4-23(18-29)28-19(2)14-22(15-20(28)3)16-26-27(17-21-10-6-5-7-11-21)24-12-8-9-13-25(24)30-26/h5-16,23,29H,4,17-18H2,1-3H3/q+1
- Stored Murcko scaffold
- s1c2ccccc2[n+](c1C=C3C=CNC=C3)Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.588 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.698
- 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 · 17517026