Molecule card · MolClass #42586
17410982
17410982: 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
- 17410982Mitochondrial Fusion · compound_name
- MolClass ID
- 42586
- InChIKey
- QEXALKMPPNSSHE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CSC2c3ccccc3(C(=O)N2(c1ccccc1))
- Standard InChI
- InChI=1S/C16H13NO3S/c18-14(19)10-21-16-13-9-5-4-8-12(13)15(20)17(16)11-6-2-1-3-7-11/h1-9,16H,10H2,(H,18,19)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]c3ccccc3C2
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.
- Indoprofen#1808
- 24816310#32314
- 24829797#43510
- 7965976#45589
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.721
- 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 · 17410982