Molecule card · MolClass #34606
24824914
24824914: 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
- 24824914Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34606
- InChIKey
- LGXQRZSNQWRMGY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)c(C)sc2(NC(=O)COC(=O)c1ccncc1)
- Standard InChI
- InChI=1S/C17H18N2O5S/c1-4-23-17(22)14-10(2)11(3)25-15(14)19-13(20)9-24-16(21)12-5-7-18-8-6-12/h5-8H,4,9H2,1-3H3,(H,19,20)
- Stored Murcko scaffold
- n1ccc([CH]OC[CH]Nc2sccc2)cc1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.611
- 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 · 24824914