Molecule card · MolClass #41558
17514338
17514338: 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
- 17514338Mitochondrial Fusion · compound_name
- MolClass ID
- 41558
- InChIKey
- RRTUMSHEJGWHEN-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(CSc1ncccn1)OC=C3(OC(=O)c2ccc(o2)Br)
- Standard InChI
- InChI=1S/C15H9BrN2O5S/c16-13-3-2-11(22-13)14(20)23-12-7-21-9(6-10(12)19)8-24-15-17-4-1-5-18-15/h1-7H,8H2
- Stored Murcko scaffold
- n1cccnc1SCC=2OC=C(O[CH]c3occc3)[CH]C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 116.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.213 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.651
- 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 · 17514338