Molecule card · MolClass #34964
17516276
17516276: 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
- 17516276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34964
- InChIKey
- OBNGTNQADACZIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(NC(=O)COC(=O)c1cc(ccc1Cl)Cl)c(c2)Br
- Standard InChI
- InChI=1S/C16H12BrCl2NO3/c1-9-2-5-14(12(17)6-9)20-15(21)8-23-16(22)11-7-10(18)3-4-13(11)19/h2-7H,8H2,1H3,(H,20,21)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]Nc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.081 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.175
- 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 · 17516276