Molecule card · MolClass #42574
17434033
17434033: 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
- 17434033Mitochondrial Fusion · compound_name
- MolClass ID
- 42574
- InChIKey
- NTRLJBLVGKHGKX-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1cn(CCC(=O)O)nc1c2cc3ccccc3(o2)
- Standard InChI
- InChI=1S/C15H12N2O4/c18-9-11-8-17(6-5-14(19)20)16-15(11)13-7-10-3-1-2-4-12(10)21-13/h1-4,7-9H,5-6H2,(H,19,20)
- Stored Murcko scaffold
- n1[nH]ccc1-c2oc3ccccc3c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.665
- 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 · 17434033