Molecule card · MolClass #30945
24820764
24820764: 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
- 24820764Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30945
- InChIKey
- ASGFYNKHTHMWKV-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Nc3c(cc(c2cccc1c23)Br)Br
- Standard InChI
- InChI=1S/C11H5Br2NO/c12-7-4-8(13)10-9-5(7)2-1-3-6(9)11(15)14-10/h1-4H,(H,14,15)
- Stored Murcko scaffold
- c1cc2cccc3[nH]cc(c1)c23
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.
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.971 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.833
- 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 · 24820764