Molecule card · MolClass #32330
49671486
49671486: 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
- 49671486Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32330
- InChIKey
- LGTQWDQLAIEZOC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ncc(CSc1ccc(cc1)Cl)c(CO)c2(O)
- Standard InChI
- InChI=1S/C14H14ClNO2S/c1-9-14(18)13(7-17)10(6-16-9)8-19-12-4-2-11(15)3-5-12/h2-6,17-18H,7-8H2,1H3
- Stored Murcko scaffold
- n1cccc(c1)CSc2ccccc2
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.
- 49665804#32952
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.786 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.106
- 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 · 49671486