Molecule card · MolClass #33138
4254736
4254736: 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
- 4254736Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33138
- InChIKey
- YGUDIHOQAIXIFH-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(nc1)c2noc(n2)c4cccc3ccccc34
- Standard InChI
- InChI=1S/C17H11N3O/c1-2-8-13-12(6-1)7-5-9-14(13)17-19-16(20-21-17)15-10-3-4-11-18-15/h1-11H
- Stored Murcko scaffold
- n1oc(nc1-c2ncccc2)-c3cccc4ccccc43
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
- 2
- 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
- 51.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.207
- 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 · 4254736