Molecule card · MolClass #44021
4259261
4259261: 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
- 4259261Mitochondrial Fusion · compound_name
- MolClass ID
- 44021
- InChIKey
- XVAOPEWSEGSXRG-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1nnnn1C(c2cccs2)C=3C(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C16H14N6OS/c1-10-13(15(23)18-11-6-3-2-4-7-11)14(12-8-5-9-24-12)22-16(17-10)19-20-21-22/h2-9,14H,1H3,(H,18,23)(H,17,19,21)
- Stored Murcko scaffold
- n1nc2NC=C([CH]Nc3ccccc3)C(c4sccc4)n2n1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.424
- 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 · 4259261