Molecule card · MolClass #28400
14727734
14727734: 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
- 14727734Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28400
- InChIKey
- HKEXSVHEPUVAPQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(C)n(C)c3C(=O)C(=O)c1ccc(cc1c23)Br
- Standard InChI
- InChI=1S/C17H14BrNO4/c1-4-23-17(22)12-8(2)19(3)14-13(12)11-7-9(18)5-6-10(11)15(20)16(14)21/h5-7H,4H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3[nH]ccc32
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.
- 22404392#38638
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.761
- 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 · 14727734