Molecule card · MolClass #41312
7970368
7970368: 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
- 7970368Mitochondrial Fusion · compound_name
- MolClass ID
- 41312
- InChIKey
- DAVNEADRBRELNA-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(cc3(NC(=O)C2=CN=C1N(CCS1)C2(=O)))Cl
- Standard InChI
- InChI=1S/C14H12ClN3O3S/c1-21-11-3-2-8(15)6-10(11)17-12(19)9-7-16-14-18(13(9)20)4-5-22-14/h2-3,6-7H,4-5H2,1H3,(H,17,19)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)[CH]N3C1SCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.783 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.075
- 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 · 7970368