Molecule card · MolClass #25855
846242
846242: 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
- 846242Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25855
- InChIKey
- LMBOKPMILJTZFF-UHFFFAOYSA-N
- Canonical SMILES
- CCSC1=NCN(CCCC(=O)O)CN1
- Standard InChI
- InChI=1S/C9H17N3O2S/c1-2-15-9-10-6-12(7-11-9)5-3-4-8(13)14/h2-7H2,1H3,(H,10,11)(H,13,14)
- Stored Murcko scaffold
- N1=CNCNC1
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.
- 4246080#36985
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.869
- 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 · 846242