Molecule card · MolClass #30969
49714036
49714036: 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
- 49714036Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30969
- InChIKey
- ZBPPGJYOWRLDBX-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c1ccc2c(O)c(O)c(nc2(c1))c3cc(c(N)c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C16H11Cl2N3O3/c17-9-3-7(4-10(18)12(9)19)13-15(23)14(22)8-2-1-6(16(20)24)5-11(8)21-13/h1-5,23H,19H2,(H2,20,24)(H,21,22)
- Stored Murcko scaffold
- n1c2ccccc2ccc1-c3ccccc3
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.
- 107027-12-3#6917
- 16219029#9401
- 1721516#12441
- 3630-0410#24914
- K783-3556#24995
- 22403041#34919
- 22413217#49936
- 17407079#51139
- OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
- CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
- CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.817
- 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 · 49714036