Molecule card · MolClass #48370
859316
859316: 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
- 859316Mitochondrial Fusion · compound_name
- MolClass ID
- 48370
- InChIKey
- TXBXBBFFDOLOPB-UHFFFAOYSA-N
- Canonical SMILES
- CCNc2c(C#N)c(N)c(C(=O)c1cccs1)s2
- Standard InChI
- InChI=1S/C12H11N3OS2/c1-2-15-12-7(6-13)9(14)11(18-12)10(16)8-4-3-5-17-8/h3-5,15H,2,14H2,1H3
- Stored Murcko scaffold
- s1cccc1[CH]c2sccc2
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.
- 14746189#39340
- 856708#44310
- ON=C(c1sccc1)c1sccc1#154319
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 135.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.339
- 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 · 859316