Molecule card · MolClass #48807
24806556
24806556: 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
- 24806556Mitochondrial Fusion · compound_name
- MolClass ID
- 48807
- InChIKey
- IITOKPQREYYCBM-SDQBBNPISA-N
- Canonical SMILES
- CSc1ncc(cn1)C=C3C(=O)NC(=O)N(c2ccc(cc2)Cl)C3(=O)
- Standard InChI
- InChI=1S/C16H11ClN4O3S/c1-25-15-18-7-9(8-19-15)6-12-13(22)20-16(24)21(14(12)23)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,20,22,24)/b12-6-
- Stored Murcko scaffold
- n1cncc(c1)C=C2[CH]N[CH]N([CH]2)c3ccccc3
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.
- 24792056#48652
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 117.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.803 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.56
- 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 · 24806556