Molecule card · MolClass #26035
26730097
26730097: 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
- 26730097Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26035
- InChIKey
- OWWCVXXHBITLBA-UHFFFAOYSA-N
- Canonical SMILES
- C1CC1CN3CN(CC2CC2)C(=S)SC3
- Standard InChI
- InChI=1S/C11H18N2S2/c14-11-13(6-10-3-4-10)7-12(8-15-11)5-9-1-2-9/h9-10H,1-8H2
- Stored Murcko scaffold
- S1[CH]N(CN(C1)CC2CC2)CC3CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.255
- 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 · 26730097