Molecule card · MolClass #32027
17415963
17415963: 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
- 17415963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32027
- InChIKey
- CRDCQRNNFPGFBB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1Br)OCC(=O)ON=C(N)Cc2cccs2
- Standard InChI
- InChI=1S/C15H15BrN2O3S/c1-10-7-11(4-5-13(10)16)20-9-15(19)21-18-14(17)8-12-3-2-6-22-12/h2-7H,8-9H2,1H3,(H2,17,18)
- Stored Murcko scaffold
- N(O[CH]COc1ccccc1)=CCc2sccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.231
- 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 · 17415963