Molecule card · MolClass #42830
4245849
4245849: 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
- 4245849Mitochondrial Fusion · compound_name
- MolClass ID
- 42830
- InChIKey
- KNLJPAHCXCZGRN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N2CCN(C2)C(=O)CSc3nnnn3(C)
- Standard InChI
- InChI=1S/C14H18N6O3S2/c1-11-3-5-12(6-4-11)25(22,23)20-8-7-19(10-20)13(21)9-24-14-15-16-17-18(14)2/h3-6H,7-10H2,1-2H3
- Stored Murcko scaffold
- n1n[nH]c(n1)SC[CH]N2CN(Sc3ccccc3)CC2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.275
- 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 · 4245849