Molecule card · MolClass #50500
17511936
17511936: 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
- 17511936Mitochondrial Fusion · compound_name
- MolClass ID
- 50500
- InChIKey
- LCBLMBWJTCEKMF-UHFFFAOYSA-N
- Canonical SMILES
- CCCN3C(=O)c4ccccc4(NC3(c1ccc(OC)c(c1)CSc2ccccn2))
- Standard InChI
- InChI=1S/C24H25N3O2S/c1-3-14-27-23(26-20-9-5-4-8-19(20)24(27)28)17-11-12-21(29-2)18(15-17)16-30-22-10-6-7-13-25-22/h4-13,15,23,26H,3,14,16H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1SCc2cccc(c2)C3[N][CH]c4ccccc4N3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.541 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.675
- 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 · 17511936