Molecule card · MolClass #40106
850714
850714: 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
- 850714Mitochondrial Fusion · compound_name
- MolClass ID
- 40106
- InChIKey
- FTYOQTCJRQHBHR-UHFFFAOYSA-N
- Canonical SMILES
- OC(CN3c1ccccc1N2CCN=C23)c4ccccc4
- Standard InChI
- InChI=1S/C17H17N3O/c21-16(13-6-2-1-3-7-13)12-20-15-9-5-4-8-14(15)19-11-10-18-17(19)20/h1-9,16,21H,10-12H2
- Stored Murcko scaffold
- N1=C2N(c3ccccc3N2CCc4ccccc4)CC1
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.
- 850255#41341
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.452
- 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 · 850714