Molecule card · MolClass #39247
856411
856411: 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
- 856411Mitochondrial Fusion · compound_name
- MolClass ID
- 39247
- InChIKey
- IBYGZZKGKLQRQF-UHFFFAOYSA-N
- Canonical SMILES
- Nc3c4ccccc4(nc2c3(CCN2(c1ccccc1)))
- Standard InChI
- InChI=1S/C17H15N3/c18-16-13-8-4-5-9-15(13)19-17-14(16)10-11-20(17)12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,19)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1N(c4ccccc4)CC3
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.
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
- 42.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.777
- 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 · 856411