Molecule card · MolClass #46214
24805557
24805557: 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
- 24805557Mitochondrial Fusion · compound_name
- MolClass ID
- 46214
- InChIKey
- JYEFXNUTHWKKGY-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1[N+](=O)[O-])C(=O)c2cccs2
- Standard InChI
- InChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2
- Stored Murcko scaffold
- s1cccc1[CH]c2ccccc2
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.
- Suprofen#1356
- Tiaprofenic acid#1706
- SUPROFEN METHYL ESTER#2296
- 40180-04-9#2667
- 24822218#46155
- 14742293#47912
- 14730265#48485
- 24822137#48531
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.571
- 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 · 24805557