Molecule card · MolClass #33285
26730756
26730756: 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
- 26730756Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33285
- InChIKey
- NVTRTEZASDIPDJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1csc(n1)c2ccccc2)c4cc(F)cc3COCOc34
- Standard InChI
- InChI=1S/C19H15FN2O3S/c20-14-6-13-9-24-11-25-17(13)16(7-14)18(23)21-8-15-10-26-19(22-15)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,21,23)
- Stored Murcko scaffold
- n1c(scc1CN[CH]c2cccc3c2OCOC3)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.317
- 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 · 26730756