Molecule card · MolClass #32758
17402743
17402743: 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
- 17402743Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32758
- InChIKey
- UBUTZYDIZYOOSJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c(N)c2c1CCCCc1c(nc2s3)c4ccccc4
- Standard InChI
- InChI=1S/C19H18N2O2S/c1-23-19(22)17-15(20)14-12-9-5-6-10-13(12)16(21-18(14)24-17)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10,20H2,1H3
- Stored Murcko scaffold
- n1c2sccc2c3c(c1-c4ccccc4)CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.412
- 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 · 17402743