Molecule card · MolClass #32198
17406942
17406942: 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
- 17406942Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32198
- InChIKey
- LAHBFUBJLCKTSV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2C(C)NC(=NC=2(c1ccccc1))S
- Standard InChI
- InChI=1S/C14H16N2O2S/c1-3-18-13(17)11-9(2)15-14(19)16-12(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,15,16,19)
- Stored Murcko scaffold
- N1=CNCC=C1c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.336
- 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 · 17406942