Molecule card · MolClass #45894
17509702
17509702: 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
- 17509702Mitochondrial Fusion · compound_name
- MolClass ID
- 45894
- InChIKey
- ANHPFVIKENVWML-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2onc(C(=O)N1CCCCC1)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H17N3O4/c1-8(2)11-10(15(17)18)9(13-19-11)12(16)14-6-4-3-5-7-14/h8H,3-7H2,1-2H3
- Stored Murcko scaffold
- n1occc1[CH]N2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.072
- 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 · 17509702