Molecule card · MolClass #38615
4243703
4243703: 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
- 4243703Mitochondrial Fusion · compound_name
- MolClass ID
- 38615
- InChIKey
- MLIOWTPANVMCHW-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=CC(=O)N=C2N3(N=C(c1ccc(F)cc1)S2)
- Standard InChI
- InChI=1S/C13H8FN3O3S/c1-20-12(19)9-6-10(18)15-13-17(9)16-11(21-13)7-2-4-8(14)5-3-7/h2-6H,1H3
- Stored Murcko scaffold
- N=1[CH]C=CN2N=C(SC12)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.
- 4252394#37891
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.511
- 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 · 4243703