Molecule card · MolClass #30266
49645156
49645156: 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
- 49645156Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30266
- InChIKey
- PRCCJXJXZGPFRK-SDQBBNPISA-N
- Canonical SMILES
- COc3cc(C=C2C(=O)NN(c1ccc(cc1)Cl)C2(=O))cc(c3(O))Br
- Standard InChI
- InChI=1S/C17H12BrClN2O4/c1-25-14-8-9(7-13(18)15(14)22)6-12-16(23)20-21(17(12)24)11-4-2-10(19)3-5-11/h2-8,22H,1H3,(H,20,23)/b12-6-
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]NN([CH]2)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.
- 1950334#16743
- 1923886#17116
- ZINC03002579#23567
- 2082-0084#24630
- 24803505#30375
- 24803698#46822
- 24821779#48583
- 24786856#48590
- COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
- CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.74
- 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 · 49645156