Molecule card · MolClass #35679
24813072
24813072: 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
- 24813072Mitochondrial Fusion · compound_name
- MolClass ID
- 35679
- InChIKey
- JTAPXUXKTORBBV-UHFFFAOYSA-N
- Canonical SMILES
- OCCOC2=CCC1(CN(CCC(=O)O)CC2(C1)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H19N3O8/c17-5-6-24-10-1-3-12(15(20)21)7-13(10,16(22)23)9-14(8-12)4-2-11(18)19/h1,17H,2-9H2,(H,18,19)
- Stored Murcko scaffold
- C1=CC2CNCC(C1)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.813
- 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 · 24813072