Molecule card · MolClass #41677
14745181
14745181: 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
- 14745181Mitochondrial Fusion · compound_name
- MolClass ID
- 41677
- InChIKey
- WSDHPUOHJBWIOH-WQRHYEAKSA-N
- Canonical SMILES
- CCN(CC)c4ccc(C=C2C(=O)n1c3ccccc3(nc1S2))c(O)c4
- Standard InChI
- InChI=1S/C20H19N3O2S/c1-3-22(4-2)14-10-9-13(17(24)12-14)11-18-19(25)23-16-8-6-5-7-15(16)21-20(23)26-18/h5-12,24H,3-4H2,1-2H3/b18-11-
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]C(Sc13)=Cc4ccccc4
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.
- 1776066#15534
- 1973357#15567
- 3062-0602#24652
- 24780863#40826
- COc1cc(cc(OC)c1OC(=O)N(C)C)C=C1Sc2nc3ccccc3n2C1=O#151163
- COc1cc(cc(OC)c1OC)C=C1Sc2nc3ccccc3n2C1=O#151527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.464
- 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 · 14745181