Molecule card · MolClass #28876
24789442
24789442: 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
- 24789442Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28876
- InChIKey
- IYCOKGGYJHMKKR-QLKAYGNNSA-N
- Canonical SMILES
- Oc2c(C=Nn1cnnc1)cc(cc2[N+](=O)[O-])Br
- Standard InChI
- InChI=1S/C9H6BrN5O3/c10-7-1-6(3-13-14-4-11-12-5-14)9(16)8(2-7)15(17)18/h1-5,16H/b13-3+
- Stored Murcko scaffold
- n1ncn(N=Cc2ccccc2)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.08 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.119
- 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 · 24789442