Molecule card · MolClass #29618
85199010
85199010: 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
- 85199010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29618
- InChIKey
- QUURFYYUWVKFKX-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc2c(coc2(c1))CC(=O)NNC(=O)c3ccc(Br)s3
- Standard InChI
- InChI=1S/C15H11BrN2O4S/c16-13-4-3-12(23-13)15(21)18-17-14(20)5-8-7-22-11-6-9(19)1-2-10(8)11/h1-4,6-7,19H,5H2,(H,17,20)(H,18,21)
- Stored Murcko scaffold
- o1cc(c2ccccc12)C[CH]NN[CH]c3sccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 85199010