Molecule card · MolClass #28369
846109
846109: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 846109Antifungal Pump Inhibitors · compound_name846109Mitochondrial Fusion · compound_name
- MolClass ID
- 28369
- InChIKey
- LJTDWXNIVIYEKN-UHFFFAOYSA-N
- Canonical SMILES
- CSc3nc4nc2CCN(Cc1ccccc1)Cc2c(O)n4(n3)
- Standard InChI
- InChI=1S/C16H17N5OS/c1-23-16-18-15-17-13-7-8-20(9-11-5-3-2-4-6-11)10-12(13)14(22)21(15)19-16/h2-6,22H,7-10H2,1H3
- Stored Murcko scaffold
- n1cnn2cc3c(nc12)CCN(Cc4ccccc4)C3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.466
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 846109
Mitochondrial Fusion
Dataset #19 · 846109