Molecule card · MolClass #40513
17507487
17507487: 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
- 17507487Mitochondrial Fusion · compound_name
- MolClass ID
- 40513
- InChIKey
- IPTZVBJMDLXKST-UDWIEESQSA-N
- Canonical SMILES
- COc3cc(C=NCC2OCCc1ccccc12)cc(c3)OC
- Standard InChI
- InChI=1S/C19H21NO3/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19/h3-6,9-12,19H,7-8,13H2,1-2H3/b20-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)CC2OCCc3ccccc32
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.
- 17510507#40499
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.225
- 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 · 17507487