Molecule card · MolClass #46681
17431544
17431544: 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
- 17431544Mitochondrial Fusion · compound_name
- MolClass ID
- 46681
- InChIKey
- HTXSMWHNEDNCJC-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C)(C)Nc2ccc(cc12)OC(=O)CN3C(=O)c4ccccc4(C3(=O))
- Standard InChI
- InChI=1S/C22H20N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-11,23H,12H2,1-3H3
- Stored Murcko scaffold
- O([CH]Cn1cc2ccccc2c1)c3ccc4NCC=Cc4c3
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.
- 17407664#43134
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.367
- 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 · 17431544