Molecule card · MolClass #40367
17505753
17505753: 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
- 17505753Mitochondrial Fusion · compound_name
- MolClass ID
- 40367
- InChIKey
- DEMKZLAVQYISIA-ZRWXNEIDSA-N
- Canonical SMILES
- OCC4OC(Oc1ccc(cc1)C2CC(=O)c3ccc(O)cc3(O2))C(O)C(O)C4(O)
- Standard InChI
- InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1
- Stored Murcko scaffold
- O(c1ccc(cc1)C2Oc3ccccc3[CH]C2)C4OCCCC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.129
- 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 · 17505753