Molecule card · MolClass #27884
26730061
26730061: 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
- 26730061Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27884
- InChIKey
- LLTRBEDGTVKGDI-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(on1)c3nnnn3(c2ccc(cc2)Cl)
- Standard InChI
- InChI=1S/C10H6ClN5O/c11-7-1-3-8(4-2-7)16-10(13-14-15-16)9-5-6-12-17-9/h1-6H
- Stored Murcko scaffold
- n1nc(-c2oncc2)n(n1)-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.086
- 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 · 26730061