Molecule card · MolClass #18005
3122471
3122471: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17510312Mitochondrial Fusion · compound_name
- MolClass ID
- 18005
- InChIKey
- YOQPDXMPNGKUIA-HUKVCQRGSA-N
- Canonical SMILES
- O=C3OC(C=Cc1ccccc1)=NC3(=Cc2ccco2)
- Standard InChI
- InChI=1S/C16H11NO3/c18-16-14(11-13-7-4-10-19-13)17-15(20-16)9-8-12-5-2-1-3-6-12/h1-11H/b9-8+,14-11+
- Stored Murcko scaffold
- N1=C(O[CH]C1=Cc2occc2)C=Cc3ccccc3
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.
- 17510055#45651
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.205
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3122471
Mitochondrial Fusion
Dataset #19 · 17510312