Molecule card · MolClass #42808
24788997
24788997: 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
- 24788997Mitochondrial Fusion · compound_name
- MolClass ID
- 42808
- InChIKey
- ULSCAJHKYPGUKP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCCn1cc(cn1)NC(=O)COc2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H16N4O6/c20-14(10-25-13-5-2-1-4-12(13)19(23)24)17-11-8-16-18(9-11)7-3-6-15(21)22/h1-2,4-5,8-9H,3,6-7,10H2,(H,17,20)(H,21,22)
- Stored Murcko scaffold
- n1cc(c[nH]1)N[CH]COc2ccccc2
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.365
- 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 · 24788997