Molecule card · MolClass #37790
3714990
3714990: 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
- 3714990Mitochondrial Fusion · compound_name
- MolClass ID
- 37790
- InChIKey
- YCIAZMYXKCPONB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3C=C(COC(=O)C1COc2ccccc2(O1))N=C4C=CC(=CN34)Br
- Standard InChI
- InChI=1S/C18H13BrN2O5/c19-11-5-6-16-20-12(7-17(22)21(16)8-11)9-25-18(23)15-10-24-13-3-1-2-4-14(13)26-15/h1-8,15H,9-10H2
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CO[CH]C3Oc4ccccc4OC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.53
- 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 · 3714990