Molecule card · MolClass #32666
24816924
24816924: 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
- 24816924Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32666
- InChIKey
- JMNXHIFGLJDHIF-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)c3cc(cc2cccc1c23)Br
- Standard InChI
- InChI=1S/C12H6BrNO2/c13-7-4-6-2-1-3-8-10(6)9(5-7)12(16)14-11(8)15/h1-5H,(H,14,15,16)
- Stored Murcko scaffold
- c1cc2cccc3[CH]N[CH]c(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.
- LOPAC 00023#44
- 24787624#41110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.086 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.056
- 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 · 24816924