Molecule card · MolClass #48554
17431667
17431667: 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
- 17431667Mitochondrial Fusion · compound_name
- MolClass ID
- 48554
- InChIKey
- WIMVPYBEPMZMEC-WSDLNYQXSA-N
- Canonical SMILES
- O=C3C4C6C=CC(C4(C(=O)N3(N=Cc1ccc(o1)N2CCCCC2)))C56(CC5)
- Standard InChI
- InChI=1S/C21H23N3O3/c25-19-17-14-5-6-15(21(14)8-9-21)18(17)20(26)24(19)22-12-13-4-7-16(27-13)23-10-2-1-3-11-23/h4-7,12,14-15,17-18H,1-3,8-11H2/b22-12+
- Stored Murcko scaffold
- N(=Cc1oc(cc1)N2CCCCC2)N3[CH]C4C([CH]3)C5C=CC4C65CC6
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
- 5
- 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
- 66.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.617
- 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 · 17431667