Molecule card · MolClass #47434
862640
862640: 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
- 862640Mitochondrial Fusion · compound_name
- MolClass ID
- 47434
- InChIKey
- ILUBOBHFWSTMHV-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c2c(C)n(NC(=O)c1cccnc1)c(C)c2(C(C)=O)
- Standard InChI
- InChI=1S/C16H17N3O3/c1-9-14(11(3)20)15(12(4)21)10(2)19(9)18-16(22)13-6-5-7-17-8-13/h5-8H,1-4H3,(H,18,22)
- Stored Murcko scaffold
- n1cccc(c1)[CH]Nn2cccc2
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
- 5
- 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
- 81.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.585
- 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 · 862640