Molecule card · MolClass #32015
49666717
49666717: 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
- 49666717Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32015
- InChIKey
- AMNDAUDIPWQFDT-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C(C)=C(C(=O)C(C(=O)OC)=C2(c1ccc(cc1)Cl))Br
- Standard InChI
- InChI=1S/C16H15BrClNO3/c1-4-19-9(2)13(17)15(20)12(16(21)22-3)14(19)10-5-7-11(18)8-6-10/h5-8H,4H2,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=C[CH]C=CN2
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.
- 49665788#29297
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.652 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.578
- 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 · 49666717