Molecule card · MolClass #34425
49642246
49642246: 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
- 49642246Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34425
- InChIKey
- BVKSGJHHIPXEQF-FMIVXFBMSA-N
- Canonical SMILES
- CC[n+]3c(C=Cc1ccc(OC)c(c1)OC)ccc2ccccc23
- Standard InChI
- InChI=1S/C21H22NO2/c1-4-22-18(13-11-17-7-5-6-8-19(17)22)12-9-16-10-14-20(23-2)21(15-16)24-3/h5-15H,4H2,1-3H3/q+1/b12-9+
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2ccc3ccccc3[nH+]2
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.
- 3572932#14494
- 3572947#14496
- 3573048#14506
- 3573056#14507
- 3573064#14508
- 3573068#14509
- 3573156#14515
- 3573179#14516
- 3573194#14518
- 3573202#14519
- 3573312#14524
- 3573589#14532
- 49670187#34369
- 49670732#34370
- 22407047#34881
- 22406994#34882
- BTB 10323#60786
- S 08178#81256
- CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.[IH-]#150771
- C[n+]1c(C=Cc2ccc(Cl)c(Cl)c2)ccc2ccccc21.[IH-]#151860
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 22.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.882
- 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 · 49642246