Molecule card · MolClass #46555
17512350
17512350: 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
- 17512350Mitochondrial Fusion · compound_name
- MolClass ID
- 46555
- InChIKey
- JEFPYQCSYRKIMB-MXAYSNPKSA-N
- Canonical SMILES
- Cc4c(C=NNC(=O)C1COc2ccc(cc2(O1))C(C)(C)C)c3ccccc3n4(C)
- Standard InChI
- InChI=1S/C24H27N3O3/c1-15-18(17-8-6-7-9-19(17)27(15)5)13-25-26-23(28)22-14-29-20-11-10-16(24(2,3)4)12-21(20)30-22/h6-13,22H,14H2,1-5H3,(H,26,28)/b25-13-
- Stored Murcko scaffold
- N(=Cc1c[nH]c2ccccc12)N[CH]C3Oc4ccccc4OC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.644
- 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 · 17512350