Molecule card · MolClass #40335
17508861
17508861: 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
- 17508861Mitochondrial Fusion · compound_name
- MolClass ID
- 40335
- InChIKey
- HWEPXDXPUVDKCM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C2CC(O)=C5C(C2)=Nc6ccccc6(NC5(C3=COc4ccccc4(C3(=O))))
- Standard InChI
- InChI=1S/C30H26N2O5/c1-35-26-12-11-17(15-27(26)36-2)18-13-23-28(24(33)14-18)29(32-22-9-5-4-8-21(22)31-23)20-16-37-25-10-6-3-7-19(25)30(20)34/h3-12,15-16,18,29,32-33H,13-14H2,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2NC(C3=COc4ccccc4[CH]3)C5=CCC(c6ccccc6)CC15
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.539 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.257
- 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 · 17508861