Molecule card · MolClass #38632
4252169
4252169: 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
- 4252169Mitochondrial Fusion · compound_name
- MolClass ID
- 38632
- InChIKey
- NPWPMBIBNWIXIZ-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C=2N=C(N(c1ccccc1)C(=O)C=2SC3=S)SC
- Standard InChI
- InChI=1S/C14H13N3OS3/c1-3-16-11-10(21-14(16)19)12(18)17(13(15-11)20-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
- Stored Murcko scaffold
- n1csc2[CH]N(C=Nc12)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 118.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.748
- 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 · 4252169