Molecule card · MolClass #34752
26662818
26662818: 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
- 26662818Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34752
- InChIKey
- YVWRTVPDXOUSOL-UHFFFAOYSA-N
- Canonical SMILES
- C=C(C)CSc1nnc(CCCCCNC(=O)OC(C)(C)C)o1
- Standard InChI
- InChI=1S/C16H27N3O3S/c1-12(2)11-23-15-19-18-13(21-15)9-7-6-8-10-17-14(20)22-16(3,4)5/h1,6-11H2,2-5H3,(H,17,20)
- Stored Murcko scaffold
- n1ncoc1
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.
- 861852#52348
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
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.471 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.003
- 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 · 26662818