Molecule card · MolClass #34064
26669394
26669394: 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
- 26669394Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34064
- InChIKey
- YYWLZVGCZKBORB-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c3nc1c(c(N)c(C(=O)O)s1)c2CCCCc23
- Standard InChI
- InChI=1S/C15H18N2O2S/c1-7(2)12-9-6-4-3-5-8(9)10-11(16)13(15(18)19)20-14(10)17-12/h7H,3-6,16H2,1-2H3,(H,18,19)
- Stored Murcko scaffold
- n1cc2c(c3ccsc13)CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.923
- 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 · 26669394