Molecule card · MolClass #49440
24802954
24802954: 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
- 24802954Mitochondrial Fusion · compound_name
- MolClass ID
- 49440
- InChIKey
- BPVXRCNZOAFWOB-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C=C2N(CCCS(=O)(=O)[O-])c1cc(ccc1S2)OC)=Cc4[n+](CC)c3cc(ccc3s4)OC
- Standard InChI
- InChI=1S/C26H30N2O5S3/c1-5-18(14-25-27(6-2)21-16-19(32-3)8-10-23(21)34-25)15-26-28(12-7-13-36(29,30)31)22-17-20(33-4)9-11-24(22)35-26/h8-11,14-17H,5-7,12-13H2,1-4H3
- Stored Murcko scaffold
- S1C(=CC=Cc2sc3ccccc3[nH+]2)Nc4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 546.726 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.811
- 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 · 24802954