Molecule card · MolClass #39767
3717177
3717177: 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
- 3717177Mitochondrial Fusion · compound_name
- MolClass ID
- 39767
- InChIKey
- WTAJHNPXWRFBGT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(O)c(c1)C(=O)c2cnn(c2)C(=O)Cc3csc(C)n3
- Standard InChI
- InChI=1S/C17H15N3O3S/c1-10-3-4-15(21)14(5-10)17(23)12-7-18-20(8-12)16(22)6-13-9-24-11(2)19-13/h3-5,7-9,21H,6H2,1-2H3
- Stored Murcko scaffold
- n1cscc1C[CH]n2ncc([CH]c3ccccc3)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.575
- 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 · 3717177