Molecule card · MolClass #44808
17505476
17505476: 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
- 17505476Mitochondrial Fusion · compound_name
- MolClass ID
- 44808
- InChIKey
- MTHVRUPJMKAZRQ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3nc4NC(C)=C(C(=O)Nc1ccc(cc1)Cl)C(c2ccc(cc2)[N+](=O)[O-])n4(n3)
- Standard InChI
- InChI=1S/C21H17ClN6O5/c1-11-16(19(29)24-14-7-5-13(22)6-8-14)17(12-3-9-15(10-4-12)28(31)32)27-21(23-11)25-18(26-27)20(30)33-2/h3-10,17H,1-2H3,(H,24,29)(H,23,25,26)
- Stored Murcko scaffold
- n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.851 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.307
- 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 · 17505476