Molecule card · MolClass #41088
3714712
3714712: 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
- 3714712Mitochondrial Fusion · compound_name
- MolClass ID
- 41088
- InChIKey
- NJDFKVDRCDBLAV-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cc(nc3nc1ccccc1n23)c4ccccc4
- Standard InChI
- InChI=1S/C16H11N3O/c20-15-10-13(11-6-2-1-3-7-11)18-16-17-12-8-4-5-9-14(12)19(15)16/h1-10,20H
- Stored Murcko scaffold
- n1c2nc3ccccc3n2ccc1-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.598
- 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 · 3714712