Molecule card · MolClass #30234
14728254
14728254: 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
- 14728254Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30234
- InChIKey
- DLBCMGFGAQFGBD-ZSOIEALJSA-N
- Canonical SMILES
- COc2cc(C=C1C(C)=NN(CCC#N)C1(=O))c(cc2(OC(C)C))Br
- Standard InChI
- InChI=1S/C18H20BrN3O3/c1-11(2)25-17-10-15(19)13(9-16(17)24-4)8-14-12(3)21-22(18(14)23)7-5-6-20/h8-11H,5,7H2,1-4H3/b14-8-
- Stored Murcko scaffold
- [N]1N=CC([CH]1)=Cc2ccccc2
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.
- 14728417#47271
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.131
- 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 · 14728254