Molecule card · MolClass #45294
17387748
17387748: 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
- 17387748Mitochondrial Fusion · compound_name
- MolClass ID
- 45294
- InChIKey
- ATRAECLZDFXPKG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(=O)n2c3cc4OCCOc4(cc3(nc2SC))
- Standard InChI
- InChI=1S/C18H16N2O4S/c1-22-12-5-3-4-11(8-12)17(21)20-14-10-16-15(23-6-7-24-16)9-13(14)19-18(20)25-2/h3-5,8-10H,6-7H2,1-2H3
- Stored Murcko scaffold
- n1cn([CH]c2ccccc2)c3cc4OCCOc4cc13
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.
- 17401333#48642
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.424
- 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 · 17387748