Molecule card · MolClass #27737
26671409
26671409: 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
- 26671409Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27737
- InChIKey
- YPBOYVASGIJXNR-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1ccc(cc1c4(ncn3(Cc2ccncc2)))Br
- Standard InChI
- InChI=1S/C16H11BrN4O/c17-11-1-2-13-12(7-11)14-15(20-13)16(22)21(9-19-14)8-10-3-5-18-6-4-10/h1-7,9,22H,8H2
- Stored Murcko scaffold
- n1ccc(cc1)Cn2cnc3-c(nc4ccccc43)c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.189 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.169
- 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 · 26671409