Molecule card · MolClass #39135
16953120
16953120: 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
- 16953120Mitochondrial Fusion · compound_name
- MolClass ID
- 39135
- InChIKey
- CKKMOHAZBUYFHP-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nn(c1ccccc1)c(O)c3(N=Nc2nccs2)
- Standard InChI
- InChI=1S/C13H11N5OS/c1-9-11(15-16-13-14-7-8-20-13)12(19)18(17-9)10-5-3-2-4-6-10/h2-8,19H,1H3
- Stored Murcko scaffold
- N(=Nc1cnn(c1)-c2ccccc2)c3nccs3
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
- 5
- 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
- 103.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.448
- 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 · 16953120