Molecule card · MolClass #14727
1477990
1477990: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3712517Mitochondrial Fusion · compound_name
- MolClass ID
- 14727
- InChIKey
- MIYAUJIAWMBKQK-UHFFFAOYSA-N
- Canonical SMILES
- N#CCc1nc2c3ccccc3(Cn2(n1))
- Standard InChI
- InChI=1S/C11H8N4/c12-6-5-10-13-11-9-4-2-1-3-8(9)7-15(11)14-10/h1-4H,5,7H2
- Stored Murcko scaffold
- n1cnn2c1-c3ccccc3C2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.208 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.064
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1477990
Mitochondrial Fusion
Dataset #19 · 3712517