Molecule card · MolClass #50426
17513013
17513013: 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
- 17513013Mitochondrial Fusion · compound_name
- MolClass ID
- 50426
- InChIKey
- YWWAYCHHAHHAMJ-NLRVBDNBSA-N
- Canonical SMILES
- CCOC(O)=C4C(C)=Nc2c(c(N)c(C(=O)c1ccc(F)cc1)s2)C4(c3ccc(cc3)C(=O)OC)
- Standard InChI
- InChI=1S/C26H23FN2O5S/c1-4-34-26(32)18-13(2)29-24-20(19(18)14-5-7-16(8-6-14)25(31)33-3)21(28)23(35-24)22(30)15-9-11-17(27)12-10-15/h5-12,19,32H,4,28H2,1-3H3/b26-18+
- Stored Murcko scaffold
- N1=C[CH]C(c2ccccc2)c3cc(sc13)[CH]c4ccccc4
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.
- 17513028#34978
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.853
- 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 · 17513013