Molecule card · MolClass #45917
24795322
24795322: 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
- 24795322Mitochondrial Fusion · compound_name
- MolClass ID
- 45917
- InChIKey
- PHBRSGZUWIRFFP-UHFFFAOYSA-N
- Canonical SMILES
- CN(c1ccc(O)cc1)C2=NC(=O)C(CC(=O)O)S2
- Standard InChI
- InChI=1S/C12H12N2O4S/c1-14(7-2-4-8(15)5-3-7)12-13-11(18)9(19-12)6-10(16)17/h2-5,9,15H,6H2,1H3,(H,16,17)
- Stored Murcko scaffold
- N=1[CH]CSC1Nc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.136
- 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 · 24795322