Molecule card · MolClass #36106
4240660
4240660: 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
- 4240660Mitochondrial Fusion · compound_name
- MolClass ID
- 36106
- InChIKey
- UPCQNBINKKGCHK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c3noc2NC(N)=C(C#N)C(c1cccs1)c23
- Standard InChI
- InChI=1S/C15H16N4OS/c1-15(2,3)12-11-10(9-5-4-6-21-9)8(7-16)13(17)18-14(11)20-19-12/h4-6,10,18H,17H2,1-3H3
- Stored Murcko scaffold
- n1oc2NC=CC(c3sccc3)c2c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.41
- 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 · 4240660