Molecule card · MolClass #37861
17407125
17407125: 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
- 17407125Mitochondrial Fusion · compound_name
- MolClass ID
- 37861
- InChIKey
- QQJYULUXUZLTGT-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1c2ccc(cc2(nn1(CC)))C(=O)NCCc3cccs3
- Standard InChI
- InChI=1S/C18H21N3O2S/c1-3-21-18(23-4-2)15-8-7-13(12-16(15)20-21)17(22)19-10-9-14-6-5-11-24-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NCCc3sccc3)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.
No other molecules currently have this stored scaffold.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.853
- 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 · 17407125