Molecule card · MolClass #17310
1595917
1595917: 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
- 7974427Mitochondrial Fusion · compound_name
- MolClass ID
- 17310
- InChIKey
- PBEIJMIMHTVPST-UHFFFAOYSA-N
- Canonical SMILES
- Nn2c3ccccc3(nc2(Nc1ccccc1))
- Standard InChI
- InChI=1S/C13H12N4/c14-17-12-9-5-4-8-11(12)16-13(17)15-10-6-2-1-3-7-10/h1-9H,14H2,(H,15,16)
- Stored Murcko scaffold
- n1c2ccccc2[nH]c1Nc3ccccc3
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.
- AZM1095#93073
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 55.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.654
- 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 · 1595917
Mitochondrial Fusion
Dataset #19 · 7974427