Molecule card · MolClass #15315
1484083
1484083: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 842466Mitochondrial Fusion · compound_name
- MolClass ID
- 15315
- InChIKey
- KHGNFPUMBJSZSM-UHFFFAOYSA-N
- Canonical SMILES
- COc2c3ccoc3(nc1c2(CCC(O)C1(CCC(C)(C)O)(OC)))
- Standard InChI
- InChI=1S/C18H25NO5/c1-17(2,21)8-9-18(23-4)13(20)6-5-11-14(22-3)12-7-10-24-16(12)19-15(11)18/h7,10,13,20-21H,5-6,8-9H2,1-4H3
- Stored Murcko scaffold
- n1c2occc2cc3c1CCCC3
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.
- 14720865#36021
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.145
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1484083
Mitochondrial Fusion
Dataset #19 · 842466