Molecule card · MolClass #38078
17406987
17406987: 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
- 17406987Mitochondrial Fusion · compound_name
- MolClass ID
- 38078
- InChIKey
- JXOIQXOMHOCFAO-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1c2ccc(cc2(nn1(CCOC)))C(=O)NCc3ccco3
- Standard InChI
- InChI=1S/C18H21N3O4/c1-3-24-18-15-7-6-13(11-16(15)20-21(18)8-10-23-2)17(22)19-12-14-5-4-9-25-14/h4-7,9,11H,3,8,10,12H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NCc3occc3)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.
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.717
- 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 · 17406987