Molecule card · MolClass #45383
4248807
4248807: 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
- 4248807Mitochondrial Fusion · compound_name
- MolClass ID
- 45383
- InChIKey
- KANJSVWVXMMXSC-ZROIWOOFSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=C3C(=O)n2nc(nc2S3)c4cccnc4
- Standard InChI
- InChI=1S/C17H12N4OS/c1-11-4-6-12(7-5-11)9-14-16(22)21-17(23-14)19-15(20-21)13-3-2-8-18-10-13/h2-10H,1H3/b14-9-
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3SC(=Cc4ccccc4)[CH]n3n2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.078
- 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 · 4248807