Molecule card · MolClass #46330
24828523
24828523: 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
- 24828523Mitochondrial Fusion · compound_name
- MolClass ID
- 46330
- InChIKey
- YSDKLJLQBNLZIB-UHFFFAOYSA-O
- Canonical SMILES
- CC5=C(Nc2[n+](c1ccccc1)c(cs2)c3ccccc3)C(=O)N(c4ccccc4)N5(C)
- Standard InChI
- InChI=1S/C26H22N4OS/c1-19-24(25(31)30(28(19)2)22-16-10-5-11-17-22)27-26-29(21-14-8-4-9-15-21)23(18-32-26)20-12-6-3-7-13-20/h3-18H,1-2H3/p+1
- Stored Murcko scaffold
- s1cc(-c2ccccc2)[n+](-c3ccccc3)c1NC4=CNN([CH]4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.813
- 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 · 24828523