Molecule card · MolClass #46684
7973996
7973996: 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
- 7973996Mitochondrial Fusion · compound_name
- MolClass ID
- 46684
- InChIKey
- VMEJANRODATDOF-UHFFFAOYSA-N
- Canonical SMILES
- COc4cc5c(O)c1COC(=O)c1c(c2ccc3OCOc3(c2))c5(cc4(OC))
- Standard InChI
- InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
- Stored Murcko scaffold
- O1[CH]c2c(cc3ccccc3c2-c4ccc5OCOc5c4)C1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.765
- 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 · 7973996