Molecule card · MolClass #48751
4245409
4245409: 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
- 4245409Mitochondrial Fusion · compound_name
- MolClass ID
- 48751
- InChIKey
- UFQMGONFTNSGEV-UHFFFAOYSA-N
- Canonical SMILES
- CCn1cc(c(C)n1)C=2CC(ON=2)C(=O)Nc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C17H18N4O4/c1-3-21-8-12(10(2)19-21)13-7-16(25-20-13)17(22)18-11-4-5-14-15(6-11)24-9-23-14/h4-6,8,16H,3,7,9H2,1-2H3,(H,18,22)
- Stored Murcko scaffold
- N=1OC([CH]Nc2ccc3OCOc3c2)CC1c4cn[nH]c4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.784
- 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 · 4245409