Molecule card · MolClass #26587
851689
851689: 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
- 851689Antifungal Pump Inhibitors · compound_name851689Mitochondrial Fusion · compound_name
- MolClass ID
- 26587
- InChIKey
- NALQPRYAZGDJGT-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CSC2N3(CCNC12(CCCCC1))
- Standard InChI
- InChI=1S/C11H18N2OS/c14-9-8-15-10-11(4-2-1-3-5-11)12-6-7-13(9)10/h10,12H,1-8H2
- Stored Murcko scaffold
- S1C[CH]N2CCNC3(CCCCC3)C12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.99
- 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 · 851689
Mitochondrial Fusion
Dataset #19 · 851689