Molecule card · MolClass #38675
14738355
14738355: 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
- 14738355Mitochondrial Fusion · compound_name
- MolClass ID
- 38675
- InChIKey
- KLVAFTQITXBMCX-VIZOYTHASA-N
- Canonical SMILES
- COc2cccc(C=NNc1c(C#N)c(ns1)SC)c2(O)
- Standard InChI
- InChI=1S/C13H12N4O2S2/c1-19-10-5-3-4-8(11(10)18)7-15-16-12-9(6-14)13(20-2)17-21-12/h3-5,7,16,18H,1-2H3/b15-7+
- 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.
- 14737408#47956
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 144.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.89
- 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 · 14738355