Molecule card · MolClass #42576
14730117
14730117: 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
- 14730117Mitochondrial Fusion · compound_name
- MolClass ID
- 42576
- InChIKey
- BPCPNOQSVXJSER-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=C(c1ccccc1)N(O2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C15H11NO4S/c17-15-11-14(12-7-3-1-4-8-12)16(20-15)21(18,19)13-9-5-2-6-10-13/h1-11H
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc2)N1Sc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.774
- 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 · 14730117