Molecule card · MolClass #52500
846270
846270: 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
- 846270Mitochondrial Fusion · compound_name
- MolClass ID
- 52500
- InChIKey
- CDBYZAGEHJNVJG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c2csc(n2)N(CC3CCCO3)C(=O)c4ccco4
- Standard InChI
- InChI=1S/C20H20N2O3S/c1-14-6-8-15(9-7-14)17-13-26-20(21-17)22(12-16-4-2-10-24-16)19(23)18-5-3-11-25-18/h3,5-9,11,13,16H,2,4,10,12H2,1H3
- Stored Murcko scaffold
- n1c(csc1N([CH]c2occc2)CC3OCCC3)-c4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.461
- 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 · 846270