Molecule card · MolClass #40249
4259218
4259218: 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
- 4259218Mitochondrial Fusion · compound_name
- MolClass ID
- 40249
- InChIKey
- IZCANIIOFCOBSJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCc1cc(O)nc(n1)SCC(=O)Nc2nonc2(N)
- Standard InChI
- InChI=1S/C11H14N6O3S/c1-2-3-6-4-7(18)15-11(13-6)21-5-8(19)14-10-9(12)16-20-17-10/h4H,2-3,5H2,1H3,(H2,12,16)(H,13,15,18)(H,14,17,19)
- Stored Murcko scaffold
- n1onc(c1)N[CH]CSc2ncccn2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.307
- 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 · 4259218