Molecule card · MolClass #47956
14737408
14737408: 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
- 14737408Mitochondrial Fusion · compound_name
- MolClass ID
- 47956
- InChIKey
- BNBSOCAORFNVIN-OVCLIPMQSA-N
- Canonical SMILES
- COc2cccc(C=NNc1c(C#N)c(ns1)SC)c2
- Standard InChI
- InChI=1S/C13H12N4OS2/c1-18-10-5-3-4-9(6-10)8-15-16-12-11(7-14)13(19-2)17-20-12/h3-6,8,16H,1-2H3/b15-8+
- Stored Murcko scaffold
- n1sc(cc1)NN=Cc2ccccc2
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.
- 14738355#38675
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.564
- 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 · 14737408