Molecule card · MolClass #39851
860368
860368: 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
- 860368Mitochondrial Fusion · compound_name
- MolClass ID
- 39851
- InChIKey
- ONJVQULAOHSFPB-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=1N=C(N)C(=O)N(N=1)c2ccccc2
- Standard InChI
- InChI=1S/C12H12N4O3/c1-2-19-12(18)10-14-9(13)11(17)16(15-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14,15)
- Stored Murcko scaffold
- N=1C=NN([CH]C1)c2ccccc2
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.
- 14719014#29512
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 97.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.527
- 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 · 860368