Molecule card · MolClass #25999
846401
846401: 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
- 846401Antifungal Pump Inhibitors · compound_name846401Mitochondrial Fusion · compound_name
- MolClass ID
- 25999
- InChIKey
- RWQHEWFWLKRKOL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3NC(c1c(C)ccs1)n4nc(C)cc4(c3(c2))
- Standard InChI
- InChI=1S/C17H17N3S/c1-10-4-5-14-13(8-10)15-9-12(3)19-20(15)17(18-14)16-11(2)6-7-21-16/h4-9,17-18H,1-3H3
- Stored Murcko scaffold
- n1ccc2-c3ccccc3NC(c4sccc4)n12
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
- 2
- 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
- 58.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.639
- 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 · 846401
Mitochondrial Fusion
Dataset #19 · 846401