Molecule card · MolClass #38511
24819579
24819579: 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
- 24819579Mitochondrial Fusion · compound_name
- MolClass ID
- 38511
- InChIKey
- GRAYRERDOKLXBX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)N2C=NN(C2(=O))c3ncccc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N5O3/c1-11(2)12-5-7-13(8-6-12)19-10-18-20(16(19)22)15-14(21(23)24)4-3-9-17-15/h3-11H,1-2H3
- Stored Murcko scaffold
- n1ccccc1N2N=CN([CH]2)c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.774
- 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 · 24819579