Molecule card · MolClass #36187
14732078
14732078: 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
- 14732078Mitochondrial Fusion · compound_name
- MolClass ID
- 36187
- InChIKey
- RPFDXCAZIXFJHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1)C=4C(=O)N(OCc2ccccn2)c3ccccc3[N+]=4([O-])
- Standard InChI
- InChI=1S/C22H19N3O4/c1-2-28-18-12-10-16(11-13-18)21-22(26)25(29-15-17-7-5-6-14-23-17)20-9-4-3-8-19(20)24(21)27/h3-14H,2,15H2,1H3
- Stored Murcko scaffold
- n1ccccc1CON2[CH]C(=[NH+]c3ccccc32)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.922
- 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 · 14732078