Molecule card · MolClass #39695
24794890
24794890: 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
- 24794890Mitochondrial Fusion · compound_name
- MolClass ID
- 39695
- InChIKey
- DSHJOOHBRVCGIR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC2CC(=O)N(C2(=O))c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H15N3O4/c1-11-5-7-12(8-6-11)18-15-10-16(21)19(17(15)22)13-3-2-4-14(9-13)20(23)24/h2-9,15,18H,10H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)NC2[CH]N([CH]C2)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.899
- 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 · 24794890