Molecule card · MolClass #48291
17511283
17511283: 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
- 17511283Mitochondrial Fusion · compound_name
- MolClass ID
- 48291
- InChIKey
- CNWISQJWDLFGAH-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3cccc4C1CC(=NN1C2(CCCCC2)Oc34)c5cccnc5
- Standard InChI
- InChI=1S/C22H25N3O2/c1-2-26-20-10-6-9-17-19-14-18(16-8-7-13-23-15-16)24-25(19)22(27-21(17)20)11-4-3-5-12-22/h6-10,13,15,19H,2-5,11-12,14H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)C2=NN3C(c4ccccc4OC35CCCCC5)C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.505
- 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 · 17511283