Molecule card · MolClass #34950
17516559
17516559: 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
- 17516559Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34950
- InChIKey
- LGHIMCHJGJWTOK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NCC(=O)OCc2csc(n2)c3ccccc3
- Standard InChI
- InChI=1S/C20H18N2O3S/c1-14-7-9-15(10-8-14)19(24)21-11-18(23)25-12-17-13-26-20(22-17)16-5-3-2-4-6-16/h2-10,13H,11-12H2,1H3,(H,21,24)
- Stored Murcko scaffold
- n1c(scc1CO[CH]CN[CH]c2ccccc2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.746
- 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 · 17516559