Molecule card · MolClass #37915
17412284
17412284: 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
- 17412284Mitochondrial Fusion · compound_name
- MolClass ID
- 37915
- InChIKey
- YNAYNLVTESDOLF-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1ccc(cc1C2(O)N3CCCCC3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H15N3O4/c17-12-13(18,15-6-2-1-3-7-15)10-8-9(16(19)20)4-5-11(10)14-12/h4-5,8,18H,1-3,6-7H2,(H,14,17)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2N3CCCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.487
- 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 · 17412284