Molecule card · MolClass #39636
4261286
4261286: 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
- 4261286Mitochondrial Fusion · compound_name
- MolClass ID
- 39636
- InChIKey
- ZQPGVNGOSNPLPX-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(C=1CCCC=1N3(c2ccccc2))=S
- Standard InChI
- InChI=1S/C13H12N2OS/c16-13-14-12(17)10-7-4-8-11(10)15(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,16,17)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N[CH]C3=C2CCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.309
- 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 · 4261286