Molecule card · MolClass #34745
26663055
26663055: 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
- 26663055Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34745
- InChIKey
- LRIWZDYKRVVVRH-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN(Cc2(cc1(OC)))C(Nc3cccc(c3(C))Cl)=S
- Standard InChI
- InChI=1S/C19H21ClN2O2S/c1-12-15(20)5-4-6-16(12)21-19(25)22-8-7-13-9-17(23-2)18(24-3)10-14(13)11-22/h4-6,9-10H,7-8,11H2,1-3H3,(H,21,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N2Cc3ccccc3CC2
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.
- 17512778#34993
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 65.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.902 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.34
- 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 · 26663055