Molecule card · MolClass #51382
14745419
14745419: 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
- 14745419Mitochondrial Fusion · compound_name
- MolClass ID
- 51382
- InChIKey
- SKTHSDPQLSKNQI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(Nc3nc2c1ccccc1SCc2s3)=S)c4ccccc4
- Standard InChI
- InChI=1S/C18H13N3OS3/c22-16(11-6-2-1-3-7-11)20-17(23)21-18-19-15-12-8-4-5-9-13(12)24-10-14(15)25-18/h1-9H,10H2,(H2,19,20,21,22,23)
- Stored Murcko scaffold
- n1c(sc2c1-c3ccccc3SC2)N[CH]N[CH]c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.897
- 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 · 14745419