Molecule card · MolClass #42441
24840431
24840431: 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
- 24840431Mitochondrial Fusion · compound_name
- MolClass ID
- 42441
- InChIKey
- YHLQAJQVPQERFX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(NC(=O)CN1C=CSC1(=N))c(cc2(C))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H14N4O3S/c1-8-5-10(11(17(19)20)6-9(8)2)15-12(18)7-16-3-4-21-13(16)14/h3-6,14H,7H2,1-2H3,(H,15,18)
- Stored Murcko scaffold
- S1C=CN([CH]1)C[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.91
- 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 · 24840431