Molecule card · MolClass #36245
14744717
14744717: 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
- 14744717Mitochondrial Fusion · compound_name
- MolClass ID
- 36245
- InChIKey
- DTERAJUJALBSQC-UHFFFAOYSA-N
- Canonical SMILES
- O=CNN5C=Nc3c(oc2nc(cc(c1ccco1)c23)c4ccccc4)C5(=O)
- Standard InChI
- InChI=1S/C20H12N4O4/c25-11-22-24-10-21-17-16-13(15-7-4-8-27-15)9-14(12-5-2-1-3-6-12)23-19(16)28-18(17)20(24)26/h1-11H,(H,22,25)
- Stored Murcko scaffold
- n1cnc2c(oc3nc(cc(-c4occc4)c32)-c5ccccc5)c1
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
- 6
- 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
- 100.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.091
- 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 · 14744717