Molecule card · MolClass #48349
17407188
17407188: 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
- 17407188Mitochondrial Fusion · compound_name
- MolClass ID
- 48349
- InChIKey
- OUPKSZCDBCMSOB-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1c2ccc(cc2(nn1(CC)))C(=O)NCc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C20H21N3O4/c1-3-23-20(25-4-2)15-7-6-14(10-16(15)22-23)19(24)21-11-13-5-8-17-18(9-13)27-12-26-17/h5-10H,3-4,11-12H2,1-2H3,(H,21,24)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NCc3ccc4OCOc4c3)cc12
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.
- 17407475#46640
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.122
- 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 · 17407188