Molecule card · MolClass #47031
3717927
3717927: 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
- 3717927Mitochondrial Fusion · compound_name
- MolClass ID
- 47031
- InChIKey
- RAWBCZVXEKEHTA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C2=C(N)N(C(C)C2(=O))c3ccccc3
- Standard InChI
- InChI=1S/C19H20N2O3/c1-12-18(22)17(13-9-10-15(23-2)16(11-13)24-3)19(20)21(12)14-7-5-4-6-8-14/h4-12H,20H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CN(c3ccccc3)C[CH]2
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.521
- 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 · 3717927