Molecule card · MolClass #50298
17516551
17516551: 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
- 17516551Mitochondrial Fusion · compound_name
- MolClass ID
- 50298
- InChIKey
- XTWWYLPZORXWTF-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CN(C)C3c4ccccc4(c2ccccc23)
- Standard InChI
- InChI=1S/C22H21NO/c1-23(15-16-11-13-17(24-2)14-12-16)22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-14,22H,15H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CNC2c3ccccc3-c4ccccc42
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.891
- 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 · 17516551