Molecule card · MolClass #48820
17407427
17407427: 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
- 17407427Mitochondrial Fusion · compound_name
- MolClass ID
- 48820
- InChIKey
- WDTFQZOYTAKMKK-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)c2onc(CSc1cccc(c1)OCC)c2(C(=O)O)
- Standard InChI
- InChI=1S/C17H18N2O5S/c1-3-8-18-16(20)15-14(17(21)22)13(19-24-15)10-25-12-7-5-6-11(9-12)23-4-2/h3,5-7,9H,1,4,8,10H2,2H3,(H,18,20)(H,21,22)
- Stored Murcko scaffold
- n1occc1CSc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.79
- 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 · 17407427